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| CAS No.: | 68797-91-1 |
|---|---|
| Name: | 1-methyl-3-({[4-({[4-({4-[(1-methylpyridinium-4-yl)amino]phenyl}carbamoyl)phenyl]carbonyl}amino)phenyl]carbonyl}amino)pyridinium bis(4-methylbenzenesulfonate) |
| Molecular Structure: | |
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| Formula: | C33H30N6O3•2C7H7O3S |
| Molecular Weight: | 901.09 |
| Density: | g/cm3 |
| Boiling Point: | °Cat760mmHg |
| Flash Point: | °C |
| Safety: | Poison by intraperitoneal route. Mutation data reported. When heated to decomposition it emits very toxic fumes of SOx and NOx. |
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Chemistry
Molecule structure of Pyridinium, 1-methyl-3-(p-(p-((p-((1-methylpyridinium-4-yl)amino)phenyl)carbamoyl)benzamido)benzamido)-, di-p-toluenesulfonate (CAS NO.68797-91-1):
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IUPAC Name: 4-Methylbenzenesulfonate; 1-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide
Molecular Weight: 901.01706 g/mol
Molecular Formula: C47H44N6O9S2
H-Bond Donor: 4
H-Bond Acceptor: 10
Rotatable Bond Count: 8
Tautomer Count: 14
Exact Mass: 900.261118
MonoIsotopic Mass: 900.261118
Topological Polar Surface Area: 222
Heavy Atom Count: 64
Complexity: 1080
Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CC=C(C=C1)NC2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)C(=O)NC5=C[N+](=CC=C5)C
InChI: InChI=1S/C33H28N6O3.2C7H8O3S/c1-38-20-17-29(18-21-38)34-26-13-15-28(16-14-26)36-32(41)24-7-5-23(6-8-24)31(40)35-27-11-9-25(10-12-27)33(42)37-30-4-3-19-39(2)22-30;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-22H,1-2H3,(H2-,35,36,37,40,41,42);2*2-5H,1H3,(H,8,9,10)
InChIKey of Pyridinium, 1-methyl-3-(p-(p-((p-((1-methylpyridinium-4-yl)amino)phenyl)carbamoyl)benzamido)benzamido)-, di-p-toluenesulfonate (CAS NO.68797-91-1): AFXCHIIASYJKRN-UHFFFAOYSA-N
Toxicity Data With Reference
| 1. | dnd-mus:lym 840 nmol/L | JMCMAR Journal of Medicinal Chemistry. 22 (1979),134. | ||
| 2. | ipr-mus LD10:9 mg/kg | JMCMAR Journal of Medicinal Chemistry. 22 (1979),134. |
Safety Profile
Poison by intraperitoneal route. Mutation data reported. When heated to decomposition it emits very toxic fumes of SOx and NOx.