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 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 | ChemrytIQ |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 | ChemrytIQ |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 | ChemrytIQ |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 | ChemrytIQ |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 | ChemrytIQ |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 | ChemrytIQ |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 | ChemrytIQ |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 | ChemrytIQ |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 | ChemrytIQ |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 | ChemrytIQ |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 | ChemrytIQ |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 | ChemrytIQ |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 | ChemrytIQ |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 | ChemrytIQ |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 | ChemrytIQ |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 | ChemrytIQ |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 | ChemrytIQ |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 | ChemrytIQ |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 | ChemrytIQ |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 | ChemrytIQ |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 | ChemrytIQ |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 | ChemrytIQ |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 | ChemrytIQ |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 | ChemrytIQ |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 | ChemrytIQ |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 | ChemrytIQ |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 | ChemrytIQ |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 | ChemrytIQ |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 | ChemrytIQ |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 | ChemrytIQ |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 | ChemrytIQ |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 | ChemrytIQ |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 | ChemrytIQ |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 | ChemrytIQ |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 | ChemrytIQ |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 | ChemrytIQ |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 | ChemrytIQ |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 | ChemrytIQ |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 | ChemrytIQ |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 | ChemrytIQ |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 | ChemrytIQ |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 | ChemrytIQ |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 | ChemrytIQ |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 | ChemrytIQ |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 | ChemrytIQ |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 | ChemrytIQ |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 | ChemrytIQ |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 | ChemrytIQ |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 | ChemrytIQ |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 | ChemrytIQ |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 | ChemrytIQ |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 | ChemrytIQ |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 | ChemrytIQ |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 | ChemrytIQ |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 | ChemrytIQ |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 | ChemrytIQ |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 | ChemrytIQ |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 | ChemrytIQ |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 | ChemrytIQ |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 | ChemrytIQ |