-
Name
PYRIDINIUM, 3,3′-(2-CHLOROTEREPHTHAL-OYLBIS(IMINO-p-PHENYLENECARBONYL-IMINO))BIS(1-ETHYL)-, DI-p-TOLUENE SULFONATE
- EINECS
- CAS No. 16802-50-9
- Density
- Solubility
- Melting Point
- Formula C36H33ClN6O4•2C7H7O3S
- Boiling Point
- Molecular Weight 991.60
- Flash Point
- Transport Information
- Appearance
- Safety Poison by intraperitoneal route. Mutation data reported. When heated to decomposition it emits very toxic fumes of Cl−, NOx, and SOx.
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms
- PSA
- LogP
Pyridinium, 3,3'-(2-chloroterephthaloylbis(imino-p-phenylenecarbonylimino))bis(1-ethyl-, di-p-toluenesulfonate Chemical Properties
Molecule structure of Pyridinium, 3,3'-(2-chloroterephthaloylbis(imino-p-phenylenecarbonylimino))bis(1-ethyl-, di-p-toluenesulfonate (CAS NO.16802-50-9):
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IUPAC Name: 2-Chloro-1-N,4-N-bis[4-[(1-ethylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate
Molecular Weight: 991.52538 g/mol
Molecular Formula: C50H47ClN6O10S2
H-Bond Donor: 4
H-Bond Acceptor: 10
Rotatable Bond Count: 10
Tautomer Count: 49
Exact Mass: 990.248361
MonoIsotopic Mass: 990.248361
Topological Polar Surface Area: 239
Heavy Atom Count: 69
Complexity: 1260
Canonical SMILES: CC[N+]1=CC=CC(=C1)NC(=O)C2=CC=C(C=C2)NC(=O)C3=CC(=C(C=C3)C(=O)C4=CC=C(C=C4)C(=O)NC5=C[N+](=CC=C5)CC)Cl.CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-]
InChI: InChI=1S/C36H31ClN6O4.2C7H8O3S/c1-3-42-19-5-7-29(22-42)40-33(44)24-9-14-27(15-10-24)38-35(46)26-13-18-31(32(37)21-26)36(47)39-28-16-11-25(12-17-28)34(45)41-30-8-6-20-43(4-2)23-30;2*1-6-2-4-7(5-3-6)11(8,9)10/h5-23H,3-4H2,1-2H3,(H2-2,38,39,40,41,44,45,46,47);2*2-5H,1H3,(H,8,9,10)
InChIKey of Pyridinium, 3,3'-(2-chloroterephthaloylbis(imino-p-phenylenecarbonylimino))bis(1-ethyl-, di-p-toluenesulfonate (CAS NO.16802-50-9): WISYIKNGAZTPSC-UHFFFAOYSA-N
Pyridinium, 3,3'-(2-chloroterephthaloylbis(imino-p-phenylenecarbonylimino))bis(1-ethyl-, di-p-toluenesulfonate Toxicity Data With Reference
| 1. | dnd-mus:lym 1 µmol/L | JMCMAR Journal of Medicinal Chemistry. 22 (1979),134. | ||
| 2. | ipr-mus LD10:29 mg/kg | JMCMAR Journal of Medicinal Chemistry. 22 (1979),134. |
Pyridinium, 3,3'-(2-chloroterephthaloylbis(imino-p-phenylenecarbonylimino))bis(1-ethyl-, di-p-toluenesulfonate Safety Profile
Poison by intraperitoneal route. Mutation data reported. When heated to decomposition it emits very toxic fumes of Cl−, NOx, and SOx.
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