Pyridinium, 1-propyl-3-(p-(p-((p-((1-propylpyridinum-3-yl)carbamoyl)phenyl)carbamoyl)cinnamamido)benzamido)-, di-p-toluenesulfonate supplier

Name
3-[({4-[({4-[(1E)-3-oxo-3-({4-[(1-propylpyridinium-3-yl)carbamoyl]phenyl}amino)prop-1-en-1-yl]phenyl}carbonyl)amino]phenyl}carbonyl)amino]-1-propylpyridinium bis(4-methylbenzenesulfonate)
EINECS
CAS No. 19060-44-7
Density g/cm³
Solubility
Melting Point
Formula C₄₀H₄₀N₆O₄•2C₇H₇O₃S
Boiling Point °Cat760mmHg
Molecular Weight 1011.26
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-propyl-3-(p-(p-((p-((1-propylpyridinum-3-yl)carbamoyl)phenyl)carbamoyl)cinnamamido)benzamido)-, di-p-toluenesulfonate Chemical Properties

Molecule structure of Pyridinium, 1-propyl-3-(p-(p-((p-((1-propylpyridinum-3-yl)carbamoyl)phenyl)carbamoyl)cinnamamido)benzamido)-, di-p-toluenesulfonate (CAS NO.19060-44-7):

IUPAC Name: 4-Methylbenzenesulfonate; 4-[[4-[(E)-3-oxo-3-[4-[(1-propylpyridin-1-ium-3-yl)carbamoyl]anilino]prop-1-enyl]benzoyl]amino]-N-(1-propylpyridin-1-ium-3-yl)benzamide
Molecular Weight: 1011.17076 g/mol
Molecular Formula: C₅₄H₅₄N₆O₁₀S₂
H-Bond Donor: 4
H-Bond Acceptor: 10
Rotatable Bond Count: 13
Tautomer Count: 49
Exact Mass: 1010.334283
MonoIsotopic Mass: 1010.334283
Topological Polar Surface Area: 239
Heavy Atom Count: 72
Complexity: 1320
Canonical SMILES: CCC[N+]1=CC=CC(=C1)NC(=O)C2=CC=C(C=C2)NC(=O)C=CC3=CC=C(C=C3)C(=O)4=CC=C(C=C4)C(=O)NC5=C[N+](=CC=C5)CCC.CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)=O)[O-]
Isomeric SMILES: CCC[N+]1=CC=CC(=C1)NC(=O)C2=CC=C(C=C2)NC(=O)/C=C/C3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)C(=O)NC5=C[N+](=CC=C5)CCC.CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S=O)(=O)[O-]
InChI: InChI=1S/C40H38N6O4.2C7H8O3S/c1-3-23-45-25-5-7-35(27-45)43-39(49)31-14-18-33(19-15-31)41-37(47)22-11-29-9-12-30(13-10-29)38(48)42-34-20-16-32(17-21-34)40(50)44-36-8-6-26-46(28-36)24-4-2;2*1-6-2-4-7(5-3-6)11(8,9)10/h5-22,25-28H,3-4,23-24H2,1-2H3,(H2-2,41,42,43,44,47,48,49,50);2*2-5H,1H3,(H,8,9,10)/b22-11+;;
InChIKey of Pyridinium, 1-propyl-3-(p-(p-((p-((1-propylpyridinum-3-yl)carbamoyl)phenyl)carbamoyl)cinnamamido)benzamido)-, di-p-toluenesulfonate (CAS NO.19060-44-7): KKVSBQLNJVBHMZ-QLVZFOIYSA-N

Pyridinium, 1-propyl-3-(p-(p-((p-((1-propylpyridinum-3-yl)carbamoyl)phenyl)carbamoyl)cinnamamido)benzamido)-, 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 LD10:46 mg/kg		JMCMAR Journal of Medicinal Chemistry. 22 (1979),134.

Pyridinium, 1-propyl-3-(p-(p-((p-((1-propylpyridinum-3-yl)carbamoyl)phenyl)carbamoyl)cinnamamido)benzamido)-, 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.

Product Name

3-[({4-[({4-[(1E)-3-oxo-3-({4-[(1-propylpyridinium-3-yl)carbamoyl]phenyl}amino)prop-1-en-1-yl]phenyl}carbonyl)amino]phenyl}carbonyl)amino]-1-propylpyridinium bis(4-methylbenzenesulfonate)

Pyridinium, 1-propyl-3-(p-(p-((p-((1-propylpyridinum-3-yl)carbamoyl)phenyl)carbamoyl)cinnamamido)benzamido)-, di-p-toluenesulfonate Chemical Properties

Pyridinium, 1-propyl-3-(p-(p-((p-((1-propylpyridinum-3-yl)carbamoyl)phenyl)carbamoyl)cinnamamido)benzamido)-, di-p-toluenesulfonate Toxicity Data With Reference

Pyridinium, 1-propyl-3-(p-(p-((p-((1-propylpyridinum-3-yl)carbamoyl)phenyl)carbamoyl)cinnamamido)benzamido)-, di-p-toluenesulfonate Safety Profile

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