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| CAS No.: | 19146-99-7 |
|---|---|
| Name: | PYRIDINIUM, 3,3′-(TEREPHTHALOYLBIS-(IMINO-p-PHENYLENECARBONYLIMINO))-BIS(1-BUTYL-, DI-p-TOLUENESULFONATE) |
| Molecular Structure: | |
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| Formula: | C40H42N6O4•2C7H7O3S |
| Molecular Weight: | 1013.28 |
| Safety: | Poison by intraperitoneal route. Mutation data reported. When heated to decomposition it emits very toxic fumes of NOx and SOx. |
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- Total:3 Page 1 of 1 1
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Chemistry
Molecule structure of Pyridinium, 3,3'-(terephthaloylbis(imino-p-phenylenecarbonylimino))bis(1-butyl-, di-p-toluenesulfonate (CAS NO.19146-99-7):
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IUPAC Name: 1-N,4-N-Bis[4-[(1-butylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate
Molecular Weight: 1013.18664 g/mol
Molecular Formula: C54H56N6O10S2
H-Bond Donor: 4
H-Bond Acceptor: 10
Rotatable Bond Count: 14
Tautomer Count: 28
Exact Mass: 1012.349933
MonoIsotopic Mass: 1012.349933
Topological Polar Surface Area: 239
Heavy Atom Count: 72
Complexity: 1190
Canonical SMILES: CCCC[N+]1=CC=CC(=C1)NC(=O)C2=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)CCCC.CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-]
InChI: InChI=1S/C40H40N6O4.2C7H8O3S/c1-3-5-23-45-25-7-9-35(27-45)43-39(49)31-15-19-33(20-16-31)41-37(47)29-11-13-30(14-12-29)38(48)42-34-21-17-32(18-22-34)40(50)44-36-10-8-26-46(28-36)24-6-4-2;2*1-6-2-4-7(5-3-6)11(8,9)10/h7-22,25-28H,3-6,23-24H2,1-2H3,(H2-2,41,42,43,44,47,48,49,50);2*2-5H,1H3,(H,8,9,10)
InChIKey of Pyridinium, 3,3'-(terephthaloylbis(imino-p-phenylenecarbonylimino))bis(1-butyl-, di-p-toluenesulfonate (CAS NO.19146-99-7): XJNGQGFXBMNNLT-UHFFFAOYSA-N
Toxicity Data With Reference
| 1. | dnd-mus:lym 460 nmol/L | JMCMAR Journal of Medicinal Chemistry. 22 (1979),134. | ||
| 2. | ipr-mus LD10:58 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 NOx and SOx.