Pyridinium, 1-ethyl-3-(p-(p-((p-(1-ethylpyridinium-3-yl)phenyl)carbamoyl)cinnamamido)phenyl)-,di-p-toluenesulfonate supplier

Name
1-ethyl-3-{4-[({4-[(1E)-3-{[4-(1-ethylpyridinium-3-yl)phenyl]amino}-3-oxoprop-1-en-1-yl]phenyl}carbonyl)amino]phenyl}pyridinium bis(4-methylbenzenesulfonate)
EINECS
CAS No. 20302-25-4
Density g/cm³
Solubility
Melting Point
Formula C₃₆H₃₄N₄O₂•2C₇H₇O₃S
Boiling Point °Cat760mmHg
Molecular Weight 897.14
Flash Point °C
Transport Information
Appearance
Safety Poison by intraperitoneal route. Mutation data reported. When heated to decomposition it emits very toxic fumes of NO_x and SO_x.
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms
PSA
LogP

Pyridinium, 1-ethyl-3-(p-(p-((p-(1-ethylpyridinium-3-yl)phenyl)carbamoyl)cinnamamido)phenyl)-,di-p-toluenesulfonate Chemical Properties

Molecule structure of Pyridinium, 1-ethyl-3-(p-(p-((p-(1-ethylpyridinium-3-yl)phenyl)carbamoyl)cinnamamido)phenyl)-,di-p-toluenesulfonate (CAS NO.20302-25-4):

IUPAC Name: 4-[(E)-3-[4-(1-Ethylpyridin-1-ium-3-yl)anilino]-3-oxoprop-1-enyl]-N-[4-(1-ethylpyridin-1-ium-3-yl)phenyl]benzamide; 4-methylbenzenesulfonate
Molecular Weight: 897.06812 g/mol
Molecular Formula: C₅₀H₄₈N₄O₈S₂
H-Bond Donor: 2
H-Bond Acceptor: 8
Rotatable Bond Count: 9
Tautomer Count: 4
Exact Mass: 896.291356
MonoIsotopic Mass: 896.291356
Topological Polar Surface Area: 180
Heavy Atom Count: 64
Complexity: 1060
Canonical SMILES: CC[N+]1=CC=CC(=C1)C2=CC=C(C=C2)NC(=O)C=CC3=CC=C(C=C3)C(=O)NC4=CC=CC=C4)C5=C[N+](=CC=C5)CC.CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-]
Isomeric SMILES: CC[N+]1=CC=CC(=C1)C2=CC=C(C=C2)NC(=O)/C=C/C3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)C5=C[N+](=CC=C5)CC.CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-]
InChI: InChI=1S/C36H32N4O2.2C7H8O3S/c1-3-39-23-5-7-31(25-39)28-14-18-33(19-15-28)37-35(41)22-11-27-9-12-30(13-10-27)36(42)38-34-20-16-29(17-21-34)32-8-6-24-40(4-2)26-32;2*1-6-2-4-7(5-3-6)11(8,9)10/h5-26H,3-4H2,1-2H3;2*2-5H,1H3,(H,8,9,10)/b22-11+;;
InChIKey of Pyridinium, 1-ethyl-3-(p-(p-((p-(1-ethylpyridinium-3-yl)phenyl)carbamoyl)cinnamamido)phenyl)-,di-p-toluenesulfonate (CAS NO.20302-25-4): FNNVPRXVWBTQCQ-QLVZFOIYSA-N

Pyridinium, 1-ethyl-3-(p-(p-((p-(1-ethylpyridinium-3-yl)phenyl)carbamoyl)cinnamamido)phenyl)-,di-p-toluenesulfonate Toxicity Data With Reference

1.		dnd-mus:lym 300 nmol/L		JMCMAR Journal of Medicinal Chemistry. 22 (1979),134.
2.		ipr-mus LD10:60 mg/kg		JMCMAR Journal of Medicinal Chemistry. 22 (1979),134.

Pyridinium, 1-ethyl-3-(p-(p-((p-(1-ethylpyridinium-3-yl)phenyl)carbamoyl)cinnamamido)phenyl)-,di-p-toluenesulfonate Safety Profile

Poison by intraperitoneal route. Mutation data reported. When heated to decomposition it emits very toxic fumes of NO_x and SO_x.

Pyridinium, 1-ethyl-3-(p-(p-((p-(1-ethylpyridinium-3-yl)phenyl)carbamoyl)cinnamamido)phenyl)-,di-p-toluenesulfonate Specification

Pyridinium, 1-ethyl-3-(p-(p-((p-(1-ethylpyridinium-3-yl)phenyl)carbamoyl)cinnamamido)phenyl)-,di-p-toluenesulfonate (CAS NO.20302-25-4) is also named as NSC 100595 ; Pyridinium, 1-ethyl-3-(4-((3-(4-(((4-(1-ethylpyridinium-3-
yl)phenyl)amino)carbonyl)phenyl)1-1oxo-2-propenyl)amino)phenyl)-, salt with 4-methylbenzenesulfonic acid (1:2) (9CI) ; Pyridinium, 1-ethyl-3-(p-(p-((p-(1-ethylpyridinium-3-yl)phenyl)carbamoyl)cinnamaido)phenyl)-, di-p-tolunesulfonate (8CI) .

Product Name

1-ethyl-3-{4-[({4-[(1E)-3-{[4-(1-ethylpyridinium-3-yl)phenyl]amino}-3-oxoprop-1-en-1-yl]phenyl}carbonyl)amino]phenyl}pyridinium bis(4-methylbenzenesulfonate)

Pyridinium, 1-ethyl-3-(p-(p-((p-(1-ethylpyridinium-3-yl)phenyl)carbamoyl)cinnamamido)phenyl)-,di-p-toluenesulfonate Chemical Properties

Pyridinium, 1-ethyl-3-(p-(p-((p-(1-ethylpyridinium-3-yl)phenyl)carbamoyl)cinnamamido)phenyl)-,di-p-toluenesulfonate Toxicity Data With Reference

Pyridinium, 1-ethyl-3-(p-(p-((p-(1-ethylpyridinium-3-yl)phenyl)carbamoyl)cinnamamido)phenyl)-,di-p-toluenesulfonate Safety Profile

Pyridinium, 1-ethyl-3-(p-(p-((p-(1-ethylpyridinium-3-yl)phenyl)carbamoyl)cinnamamido)phenyl)-,di-p-toluenesulfonate Specification

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