-
Name
PYRIDINIUM, 3,3′-(2-METHYLTEREPHTHALO-YLBIS(IMINO-p-PHENYLENECARBONYLIM-INO))BIS(1-METHYL)-DI-p-TOLUENE SULFONATE
- EINECS
- CAS No. 16760-12-6
- Density g/cm3
- Solubility
- Melting Point
- Formula C35H32N6O4•2C7H7O3S
- Boiling Point °Cat760mmHg
- Molecular Weight 943.13
- Flash Point °C
- Transport Information
- Appearance
- Safety Poison by intraperitoneal route. Mutation data reported. When heated to decomposition it emits very toxic fumes of NOx and SOx.
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms
- PSA
- LogP
Pyridinium, 3,3'-(2-methylterephthaloylbis(imino-p-phenylenecarbonylimino))bis(1-methyl-, di-p-toluenesulfonate Chemical Properties
Molecule structure of Pyridinium, 3,3'-(2-methylterephthaloylbis(imino-p-phenylenecarbonylimino))bis(1-methyl-, di-p-toluenesulfonate (CAS NO.16760-12-6):
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IUPAC Name: 4-Methylbenzenesulfonate; 2-methyl-1-N,4-N-bis[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide
Molecular Weight: 943.05374 g/mol
Molecular Formula: C49H46N6O10S2
H-Bond Donor: 4
H-Bond Acceptor: 10
Rotatable Bond Count: 8
Tautomer Count: 49
Exact Mass: 942.271683
MonoIsotopic Mass: 942.271683
Topological Polar Surface Area: 239
Heavy Atom Count: 67
Complexity: 1220
Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=C(C=CC(=C1)C(=O)NC2=CC=C(C=C2)C(=O)NC3=C[N+](=CC=C3)C)C(=O)NC4=CC=C(C=C4)C(=O)NC5=C[N+](=CC=C5)C
InChI: InChI=1S/C35H30N6O4.2C7H8O3S/c1-23-20-26(34(44)36-27-13-8-24(9-14-27)32(42)38-29-6-4-18-40(2)21-29)12-17-31(23)35(45)37-28-15-10-25(11-16-28)33(43)39-30-7-5-19-41(3)22-30;2*1-6-2-4-7(5-3-6)11(8,9)10/h4-22H,1-3H3,(H2-2,36,37,38,39,42,43,44,45);2*2-5H,1H3,(H,8,9,10)
InChIKey of Pyridinium, 3,3'-(2-methylterephthaloylbis(imino-p-phenylenecarbonylimino))bis(1-methyl-, di-p-toluenesulfonate (CAS NO.16760-12-6): GKFQTJNPIBCODM-UHFFFAOYSA-N
Pyridinium, 3,3'-(2-methylterephthaloylbis(imino-p-phenylenecarbonylimino))bis(1-methyl-, di-p-toluenesulfonate Toxicity Data With Reference
| 1. | dnd-mus:lym 1200 nmol/L | JMCMAR Journal of Medicinal Chemistry. 22 (1979),134. | ||
| 2. | ipr-mus LD10:14 mg/kg | JMCMAR Journal of Medicinal Chemistry. 22 (1979),134. |
Pyridinium, 3,3'-(2-methylterephthaloylbis(imino-p-phenylenecarbonylimino))bis(1-methyl-, di-p-toluenesulfonate Safety Profile
Poison by intraperitoneal route. Mutation data reported. When heated to decomposition it emits very toxic fumes of NOx and SOx.
Related Products
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