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| CAS No.: | 68771-76-6 |
|---|---|
| Name: | 1-methyl-3-({[4-({[4-({4-[(1-methylpyridinium-3-yl)carbamoyl]naphthalen-1-yl}carbamoyl)phenyl]carbonyl}amino)phenyl]carbonyl}amino)pyridinium bis(4-methylbenzenesulfonate) |
| Molecular Structure: | |
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| Formula: | C38H32N6O4•2C7H7O3S |
| Molecular Weight: | 979.16 |
| 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-((((1-methylpyridinium-3-yl)carbamoyl)1,4-naphthyl)carbamoyl)benzamido)benzamido)-, di-p-toluenesulfonate (CAS NO.68771-76-6):
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IUPAC Name: 4-Methylbenzenesulfonate; 1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]naphthalen-1-yl]-4-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide
Molecular Weight: 979.08584 g/mol
Molecular Formula: C52H46N6O10S2
H-Bond Donor: 4
H-Bond Acceptor: 10
Rotatable Bond Count: 8
Tautomer Count: 49
Exact Mass: 978.271683
MonoIsotopic Mass: 978.271683
Topological Polar Surface Area: 239
Heavy Atom Count: 70
Complexity: 1310
Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CC=CC(=C1)C(=O)C2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)C(=O)NC4=CC=C(C5=CC=CC=C54)C(=O)NC6=C[N+]=CC=C6)C
InChI: InChI=1S/C38H30N6O4.2C7H8O3S/c1-43-21-5-7-29(23-43)40-36(46)27-15-17-28(18-16-27)39-35(45)25-11-13-26(14-12-25)37(47)42-34-20-19-33(31-9-3-4-10-32(31)34)38(48)41-30-8-6-22-44(2)24-30;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-24H,1-2H3,(H2-2,39,40,41,42,45,46,47,48);2*2-5H,1H3,(H,8,9,10)
InChIKey of Pyridinium, 1-methyl-3-(p-(p-((((1-methylpyridinium-3-yl)carbamoyl)1,4-naphthyl)carbamoyl)benzamido)benzamido)-, di-p-toluenesulfonate (CAS NO.68771-76-6): UAMQKPGSUNBQQK-UHFFFAOYSA-N
Toxicity Data With Reference
| 1. | dnd-mus:lym 2200 nmol/L | JMCMAR Journal of Medicinal Chemistry. 22 (1979),134. | ||
| 2. | ipr-mus LD10:75 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.