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LS-132513,19147-01-4,Pyridinium, 1-ethyl-3-(p-(p-((1-ethylpyridinium-3

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摘 要:LS-132513,19147-01-4,Pyridinium, 1-ethyl-3-(p-(p-((1-ethylpyridinium-3-yl)carbamoyl)benzamido)benzamido)-, di-p-toluenesulfonate, N-(1-ethylpyridin-1-ium-3-yl)-N'-[4-[(1-ethylpyridin-1-ium-3-yl),carbamoyl]phenyl]benzene-1,4-dicarboxamide; 4-methylben
[Synonyms]
LS-132513
19147-01-4
Pyridinium, 1-ethyl-3-(p-(p-((1-ethylpyridinium-3-yl)carbamoyl)benzamido)benzamido)-, di-p-toluenesulfonate

[Structure]
LS-132513,19147-01-4,Pyridinium, 1-ethyl-3-(p-(p-((1-ethylpyridinium-3

[ Properties Computed from Structure]
Molecular Weight837.95962 [g/mol]
Molecular FormulaC43H43N5O9S2
H-Bond Donor3
H-Bond Acceptor9
Rotatable Bond Count8
Tautomer Count14
Exact Mass837.250219
MonoIsotopic Mass837.250219
Topological Polar Surface Area210
Heavy Atom Count59
Formal Charge0
Complexity954
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count3

[ Descriptors Computed from Structure]
IUPAC Name: N-(1-ethylpyridin-1-ium-3-yl)-N'-[4-[(1-ethylpyridin-1-ium-3-yl)
carbamoyl]phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate;
4-methylbenzenesulfonate
Canonical SMILES: CC[N+]1=CC=CC(=C1)NC(=O)C2=CC=C(C=C2)C(=O)NC3=CC=C(C=C3)C(=O)NC4=C[N+](=
CC=C4)CC.CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-]
InChI: InChI=1/C29H27N5O3.2C7H8O3S/c1-3-33-17-5-7-25(19-33)31-28(36)22-11-9-21
(10-12-22)27(35)30-24-15-13-23(14-16-24)29(37)32-26-8-6-18-34(4-2)20-26;
2*1-6-2-4-7(5-3-6)11(8,9)10/h5-20H,3-4H2,1-2H3,(H-2,30,31,32,35,36,
37);2*2-5H,1H3,(H,8,9,10)/fC29H29N5O3.2C7H7O3S/h30-32H;;/q+2;2*-1

 
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