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Pyridinium, 1-butyl-3-(p-(p-((p-((1-butylpyridinium-3-yl)carbamoyl)phenyl)carbamoyl)cinnamamido)benzamido)-, di-p-toluenesulfonate
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Name

Pyridinium, 1-butyl-3-(p-(p-((p-((1-butylpyridinium-3-yl)carbamoyl)phenyl)carbamoyl)cinnamamido)benzamido)-, di-p-toluenesulfonate

 EINECS N/A
CAS No. 19060-45-8 Density N/A
PSA N/A LogP N/A
Solubility N/A Melting Point N/A
Formula C42H44N6O4•2C7H7O3S Boiling Point N/A
Molecular Weight 1039.32 Flash Point N/A
Transport Information N/A Appearance N/A
Safety Poison by intraperitoneal route. Mutation data reported. When heated to decomposition it emits very toxic fumes of SOx and NOx. Risk Codes N/A
Molecular Structure Molecular Structure of 19060-45-8 (N-(1-butylpyridin-5-yl)-4-[[(E)-3-[4-[[4-[(1-butylpyridin-5-yl)carbamo yl]phenyl]carbamoyl]phenyl]prop-2-enoyl]amino]benzamide, 4-methylbenze nesulfonate) Hazard Symbols N/A
Synonyms

N-(1-butylpyridin-5-yl)-4-[[(E)-3-[4-[[4-[(1-butylpyridin-5-yl)carbamo yl]phenyl]carbamoyl]phenyl]prop-2-enoyl]amino]benzamide, 4-methylbenze nesulfonate

 

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

Molecule structure of Pyridinium, 1-butyl-3-(p-(p-((p-((1-butylpyridinium-3-yl)carbamoyl)phenyl)carbamoyl)cinnamamido)benzamido)-, di-p-toluenesulfonate (CAS NO.19060-45-8):

IUPAC Name: N-(1-Butylpyridin-1-ium-3-yl)-4-[[4-[(E)-3-[4-[(1-butylpyridin-1-ium-3-yl)carbamoyl]anilino]-3-oxoprop-1-enyl]benzoyl]amino]benzamide; 4-methylbenzenesulfonate 
Molecular Weight: 1039.22392 g/mol
Molecular Formula: C56H58N6O10S2
H-Bond Donor: 4
H-Bond Acceptor: 10
Rotatable Bond Count: 15
Tautomer Count: 49
Exact Mass: 1038.365583
MonoIsotopic Mass: 1038.365583
Topological Polar Surface Area: 239
Heavy Atom Count: 74
Complexity: 1350
Canonical SMILES: CCCC[N+]1=CC=CC(=C1)NC(=O)C2=CC=C(C=C2)NC(=O)C=CC3=CC=C(C=C3)C(=O)C4=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-]
Isomeric SMILES: CCCC[N+]1=CC=CC(=C1)NC(=O)C2=CC=C(C=C2)NC(=O)/C=C/C3=CC=C(C=C3)C(=O)C4=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/C42H42N6O4.2C7H8O3S/c1-3-5-25-47-27-7-9-37(29-47)45-41(51)33-16-20-35(21-17-33)43-39(49)24-13-31-11-14-32(15-12-31)40(50)44-36-22-18-34(19-23-36)42(52)46-38-10-8-28-48(30-38)26-6-4-2;2*1-6-2-4-7(5-3-6)11(8,9)10/h7-24,27-30H,3-6,25-26H2,1-2H3,(H2-2,43,44,45,46,49,50,51,52);2*2-5H,1H3,(H,8,9,10)/b24-13+;;
InChIKey of Pyridinium, 1-butyl-3-(p-(p-((p-((1-butylpyridinium-3-yl)carbamoyl)phenyl)carbamoyl)cinnamamido)benzamido)-, di-p-toluenesulfonate (CAS NO.19060-45-8): DUYVKDGDVWGLGU-QWCQITGJSA-N

Pyridinium, 1-butyl-3-(p-(p-((p-((1-butylpyridinium-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 LD10:24 mg/kg

     JMCMAR    Journal of Medicinal Chemistry. 22 (1979),134.

Pyridinium, 1-butyl-3-(p-(p-((p-((1-butylpyridinium-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 SOx and NOx.

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