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23647-94-1

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Basic Information
CAS No.: 23647-94-1
Name: 1-ethyl-3-[(4-{[3-({4-[(1-ethylpyridinium-3-yl)carbamoyl]phenyl}carbamoyl)phenyl]carbamoyl}phenyl)carbamoyl]pyridinium bis(4-methylbenzenesulfonate)
Molecular Structure:
Molecular Structure of 23647-94-1 (1-ethyl-3-[(4-{[3-({4-[(1-ethylpyridinium-3-yl)carbamoyl]phenyl}carbamoyl)phenyl]carbamoyl}phenyl)carbamoyl]pyridinium bis(4-methylbenzenesulfonate))
Formula: C36H34N6O4
Molecular Weight: 614.69
Synonyms: Pyridinium,3,3'-[terephthaloylbis(imino-p-phenylenecarbonylimino)]bis[1-ethyl- (8CI);SN5754;
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Specification

This chemical is called 3,3'-(1,4-Phenylenebis(carbonylimino-4,1-phenylenecarbonylimino))bis(1-ethylpyridinium), and its systematic name is 3,3'-[benzene-1,4-diylbis(carbonyliminobenzene-4,1-diylcarbonylimino)]bis(1-ethylpyridinium). With the molecular formula of C36H34N6O4, its molecular weight is 614.69. The CAS registry number of this chemical is 23647-94-1, and its classification code is Mutation data.

Other characteristics of the 3,3'-(1,4-Phenylenebis(carbonylimino-4,1-phenylenecarbonylimino))bis(1-ethylpyridinium) can be summarised as followings: (1)ACD/LogP: -4.28; (2)# of Rule of 5 Violations: 2; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 10; (8)#H bond donors: 4; (9)#Freely Rotating Bonds: 10; (10)Polar Surface Area: 89 Å2.

You can still convert the following datas into molecular structure:
1.SMILES: O=C(Nc1ccc[n+](c1)CC)c5ccc(NC(=O)c4ccc(C(=O)Nc3ccc(C(=O)Nc2ccc[n+](c2)CC)cc3)cc4)cc5
2.InChI: InChI=1/C36H32N6O4/c1-3-41-21-5-7-31(23-41)39-35(45)27-13-17-29(18-14-27)37-33(43)25-9-11-26(12-10-25)34(44)38-30-19-15-28(16-20-30)36(46)40-32-8-6-22-42(4-2)24-32/h5-24H,3-4H2,1-2H3,(H2-2,37,38,39,40,43,44,45,46)/p+2
3.InChIKey: GZSNFNKIKQAWLD-SKRXCDHZAE