Benzamide, N-[16,17,22,23-tetrahydro-17,22-dioxo-5,10,15,24-tetrakis(sulfooxy)naphth[2',3':6,7]indolo[2,3-c]dinaphtho[2,3-a:2',3'-i]carbazol-18-yl]-, potassium salt (1:4)
CAS Number: 72379-59-0
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[O-]S(OC(CC1=O)=C(C=C(c2c(C=C3)c(c4c(c(c5cc6c7)cc6ccc7OS([O-])(=O)=O)[nH]c(-c(c(C6)c(c7ccccc77)OS([O-])(=O)=O)c7OS([O-])(=O)=O)c4C6=O)c5[nH]2)C3=C2)C2=C1NC(c1ccccc1)=O)(=O)=O.[K+].[K+].[K+].[K+]
Molecule Information
Mutagenic: high Tumorigenic: high Irritant: high
Formula
K.K.K.K.C49H25N3O19S4
Molecular Weight
1088
Drug-likeness
-0.36769
CAS
72379-59-0
InChI key
RXBRVARKJNTRAG-UHFFFAOYSA-J
SMILES
[O-]S(OC(CC1=O)=C(C=C(c2c(C=C3)c(c4c(c(c5cc6c7)cc6ccc7OS([O-])(=O)=O)[nH]c(-c(c(C6)c(c7ccccc77)OS([O-])(=O)=O)c7OS([O-])(=O)=O)c4C6=O)c5[nH]2)C3=C2)C2=C1NC(c1ccccc1)=O)(=O)=O.[K+].[K+].[K+].[K+]
ChemrytIQ
CAS Information Snapshot
Mutagenic
high
Tumorigenic
high
Handling Watch
Irritant: high | Reproductive effective: high
| Property | Value |
| CAS Number | 72379-59-0 |
| Molecule Name | Benzamide, N-[16,17,22,23-tetrahydro-17,22-dioxo-5,10,15,24-tetrakis(sulfooxy)naphth[2',3':6,7]indolo[2,3-c]dinaphtho[2,3-a:2',3'-i]carbazol-18-yl]-, potassium salt (1:4) |
| Molecular Formula | K.K.K.K.C49H25N3O19S4 |
| SMILES | [O-]S(OC(CC1=O)=C(C=C(c2c(C=C3)c(c4c(c(c5cc6c7)cc6ccc7OS([O-])(=O)=O)[nH]c(-c(c(C6)c(c7ccccc77)OS([O-])(=O)=O)c7OS([O-])(=O)=O)c4C6=O)c5[nH]2)C3=C2)C2=C1NC(c1ccccc1)=O)(=O)=O.[K+].[K+].[K+].[K+] |
| InChI | InChI=1S/C49H29N3O19S4.4K/c53-35-19-34-39(48(71-75(65,66)67)27-9-5-4-8-26(27)47(34)70-74(62,63)64)46-40(35)41-38-28-13-11-23-16-31-30(37(69-73(59,60)61)20-36(54)43(31)52-49(55)21-6-2-1-3-7-21)18-29(23)42(28)50-44(38)33-17-24-14-25(68-72(56,57)58)12-10-22( |
| InChI Key | RXBRVARKJNTRAG-UHFFFAOYSA-J |
| CanonicalSyTyLFy | a172cf21dc53268 |
| TotalMolweight | 1244.4 |
| Molecular Weight | 1088 |
| MonoisotopicMass | 1086.99651 |
| CLogP | -3.5129 |
| CLogS | -8.946 |
| H Acceptors | 22 |
| H Donors | 3 |
| TotalSurfaceArea | 689.35 |
| Relative PSA | 0.42069 |
| PolarSurfaceArea | 394.06 |
| Drug-likeness | -0.36769 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | alkyl sulfonate/sulfate type |
| Shape Index | 0.30667 |
| Molecula Flexibility | 0.21597 |
| Molecular Complexity | 1.1624 |
| Fragments | 5 |
| Non HAtoms | 75 |
| NonCHAtoms | 26 |
| Electronegative Atoms | 26 |
| Rotatable Bond | 10 |
| Rings Closures | 12 |
| Small Rings | 12 |
| Aromatic Rings | 8 |
| Aromatic Atoms | 36 |
| Sp3Atoms | 14 |
| Symmetricatoms | 6 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 4 |
Related CAS
Randomized CAS records for additional exploration.
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness | ChemrytIQ |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 | ChemrytIQ |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 | ChemrytIQ |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 | ChemrytIQ |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 | ChemrytIQ |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 | ChemrytIQ |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 | ChemrytIQ |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 | ChemrytIQ |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 | ChemrytIQ |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 | ChemrytIQ |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 | ChemrytIQ |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 | ChemrytIQ |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 | ChemrytIQ |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 | ChemrytIQ |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 | ChemrytIQ |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 | ChemrytIQ |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 | ChemrytIQ |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 | ChemrytIQ |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 | ChemrytIQ |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 | ChemrytIQ |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 | ChemrytIQ |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 | ChemrytIQ |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 | ChemrytIQ |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 | ChemrytIQ |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 | ChemrytIQ |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 | ChemrytIQ |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 | ChemrytIQ |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 | ChemrytIQ |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 | ChemrytIQ |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 | ChemrytIQ |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 | ChemrytIQ |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 | ChemrytIQ |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 | ChemrytIQ |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 | ChemrytIQ |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 | ChemrytIQ |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 | ChemrytIQ |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 | ChemrytIQ |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 | ChemrytIQ |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 | ChemrytIQ |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 | ChemrytIQ |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 | ChemrytIQ |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 | ChemrytIQ |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 | ChemrytIQ |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 | ChemrytIQ |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 | ChemrytIQ |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 | ChemrytIQ |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 | ChemrytIQ |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 | ChemrytIQ |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 | ChemrytIQ |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 | ChemrytIQ |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 | ChemrytIQ |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 | ChemrytIQ |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 | ChemrytIQ |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 | ChemrytIQ |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 | ChemrytIQ |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 | ChemrytIQ |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 | ChemrytIQ |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 | ChemrytIQ |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 | ChemrytIQ |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 | ChemrytIQ |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 | ChemrytIQ |