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 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 | ChemrytIQ |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 | ChemrytIQ |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 | ChemrytIQ |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 | ChemrytIQ |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 | ChemrytIQ |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 | ChemrytIQ |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 | ChemrytIQ |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 | ChemrytIQ |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 | ChemrytIQ |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 | ChemrytIQ |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 | ChemrytIQ |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 | ChemrytIQ |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 | ChemrytIQ |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 | ChemrytIQ |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 | ChemrytIQ |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 | ChemrytIQ |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 | ChemrytIQ |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 | ChemrytIQ |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 | ChemrytIQ |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 | ChemrytIQ |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 | ChemrytIQ |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 | ChemrytIQ |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 | ChemrytIQ |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 | ChemrytIQ |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 | ChemrytIQ |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 | ChemrytIQ |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 | ChemrytIQ |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 | ChemrytIQ |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 | ChemrytIQ |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 | ChemrytIQ |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 | ChemrytIQ |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 | ChemrytIQ |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 | ChemrytIQ |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 | ChemrytIQ |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 | ChemrytIQ |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 | ChemrytIQ |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 | ChemrytIQ |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 | ChemrytIQ |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 | ChemrytIQ |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 | ChemrytIQ |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 | ChemrytIQ |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 | ChemrytIQ |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 | ChemrytIQ |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 | ChemrytIQ |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 | ChemrytIQ |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 | ChemrytIQ |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 | ChemrytIQ |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 | ChemrytIQ |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 | ChemrytIQ |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 | ChemrytIQ |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 | ChemrytIQ |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 | ChemrytIQ |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 | ChemrytIQ |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 | ChemrytIQ |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 | ChemrytIQ |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 | ChemrytIQ |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 | ChemrytIQ |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 | ChemrytIQ |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 | ChemrytIQ |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 | ChemrytIQ |