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19142-72-4 | Pyridinium, 3,3'-[terephthaloylbis[imino(2-chloro-p-phenylene)carbonylimino]]bis[1-methyl-, di-p-toluenesulfonate (8CI)
CAS No: 19142-72-4 Catalog No: AG002F8L MDL No:
Product Description
Catalog Number:
AG002F8L
Chemical Name:
Pyridinium, 3,3'-[terephthaloylbis[imino(2-chloro-p-phenylene)carbonylimino]]bis[1-methyl-, di-p-toluenesulfonate (8CI)
CAS Number:
19142-72-4
Molecular Formula:
C48H42Cl2N6O10S2
Molecular Weight:
997.9173
IUPAC Name:
1-N,4-N-bis[3-chloro-4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;4-methylbenzenesulfonate
InChI:
InChI=1S/C34H26Cl2N6O4.2C7H8O3S/c1-41-15-3-5-25(19-41)39-33(45)27-13-11-23(17-29(27)35)37-31(43)21-7-9-22(10-8-21)32(44)38-24-12-14-28(30(36)18-24)34(46)40-26-6-4-16-42(2)20-26;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-20H,1-2H3,(H2-2,37,38,39,40,43,44,45,46);2*2-5H,1H3,(H,8,9,10)
InChI Key:
LFWIJHICQXZMSV-UHFFFAOYSA-N
SMILES:
C[n+]1cccc(c1)NC(=O)c1ccc(c(c1)Cl)NC(=O)c1ccc(cc1)C(=O)Nc1ccc(cc1Cl)C(=O)Nc1ccc[n+](c1)C.Cc1ccc(cc1)S(=O)(=O)[O-].Cc1ccc(cc1)S(=O)(=O)[O-]
Properties
Complexity:
1190
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
996.178g/mol
Formal Charge:
0
Heavy Atom Count:
68
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
997.916g/mol
Monoisotopic Mass:
996.178g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
255A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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