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19060-43-6

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Basic Information
CAS No.: 19060-43-6
Name: N-(1-ethylpyridin-5-yl)-4-[[(E)-3-[4-[[4-[(1-ethylpyridin-5-yl)carbamo yl]phenyl]carbamoyl]phenyl]prop-2-enoyl]amino]benzamide, 4-methylbenze nesulfonate
Molecular Structure:
Molecular Structure of 19060-43-6 (N-(1-ethylpyridin-5-yl)-4-[[(E)-3-[4-[[4-[(1-ethylpyridin-5-yl)carbamo yl]phenyl]carbamoyl]phenyl]prop-2-enoyl]amino]benzamide, 4-methylbenze nesulfonate)
Formula: C38H36N6O4•2C7H7O3S
Molecular Weight: 983.20
Synonyms: N-(1-ethylpyridin-5-yl)-4-[[(E)-3-[4-[[4-[(1-ethylpyridin-5-yl)carbamo yl]phenyl]carbamoyl]phenyl]prop-2-enoyl]amino]benzamide, 4-methylbenze nesulfonate
Density: g/cm3
Boiling Point: °Cat760mmHg
Flash Point: °C
Safety: Poison by intraperitoneal route. Mutation data reported. When heated to decomposition it emits very toxic fumes of NOx and SOx.
PSA: 262.30000
LogP: 10.41480
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Chemistry

Molecule structure of Pyridinium, 1-ethyl-3-(p-(p-((p-((1-ethylpyridinium-3-yl)carbamoyl)phenyl)carbamoyl)cinnamamido)benzamido)-, di-p-toluenesulfonate (CAS NO.19060-43-6):

IUPAC Name: N-(1-Ethylpyridin-1-ium-3-yl)-4-[[4-[(E)-3-[4-[(1-ethylpyridin-1-ium-3-yl)carbamoyl]anilino]-3-oxoprop-1-enyl]benzoyl]amino]benzamide; 4-methylbenzenesulfonate 
Molecular Weight: 983.1176 g/mol
Molecular Formula: C52H50N6O10S2
H-Bond Donor: 4
H-Bond Acceptor: 10
Rotatable Bond Count: 11
Tautomer Count: 49
Exact Mass: 982.302983
MonoIsotopic Mass: 982.302983
Topological Polar Surface Area: 239
Heavy Atom Count: 70
Complexity: 1280
Canonical SMILES: CC[N+]1=CC=CC(=C1)NC(=O)C2=CC=C(C=C2)NC(=O)C=CC3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)C(=O)NC5=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)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)CC.CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-]
InChI: InChI=1S/C38H34N6O4.2C7H8O3S/c1-3-43-23-5-7-33(25-43)41-37(47)29-14-18-31(19-15-29)39-35(45)22-11-27-9-12-28(13-10-27)36(46)40-32-20-16-30(17-21-32)38(48)42-34-8-6-24-44(4-2)26-34;2*1-6-2-4-7(5-3-6)11(8,9)10/h5-26H,3-4H2,1-2H3,(H2-2,39,40,41,42,45,46,47,48);2*2-5H,1H3,(H,8,9,10)/b22-11+;;
InChIKey of Pyridinium, 1-ethyl-3-(p-(p-((p-((1-ethylpyridinium-3-yl)carbamoyl)phenyl)carbamoyl)cinnamamido)benzamido)-, di-p-toluenesulfonate (CAS NO.19060-43-6): HSHAJOAXPVHFTK-QLVZFOIYSA-N

Toxicity Data With Reference

1.    

dnd-mus:lym 300 nmol/L

     JMCMAR    Journal of Medicinal Chemistry. 22 (1979),134.
2.    

ipr-mus LD10:55 mg/kg

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

Safety Profile

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