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14120-88-8 | Quinolinium, 6,6'-[1,4-phenylenebis(carbonylimino)]bis[1-butyl-, salt with 4-methylbenzenesulfonic acid (1:2) (9CI)
CAS No: 14120-88-8 Catalog No: AG001G2G MDL No:
Product Description
Catalog Number:
AG001G2G
Chemical Name:
Quinolinium, 6,6'-[1,4-phenylenebis(carbonylimino)]bis[1-butyl-, salt with 4-methylbenzenesulfonic acid (1:2) (9CI)
CAS Number:
14120-88-8
Molecular Formula:
C48H50N4O8S2
Molecular Weight:
875.0626
IUPAC Name:
1-N,4-N-bis(1-butylquinolin-1-ium-6-yl)benzene-1,4-dicarboxamide;4-methylbenzenesulfonate
InChI:
InChI=1S/C34H34N4O2.2C7H8O3S/c1-3-5-19-37-21-7-9-27-23-29(15-17-31(27)37)35-33(39)25-11-13-26(14-12-25)34(40)36-30-16-18-32-28(24-30)10-8-22-38(32)20-6-4-2;2*1-6-2-4-7(5-3-6)11(8,9)10/h7-18,21-24H,3-6,19-20H2,1-2H3;2*2-5H,1H3,(H,8,9,10)
InChI Key:
OPYXKRYDFNCJTK-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)S(=O)(=O)[O-].Cc1ccc(cc1)S(=O)(=O)[O-].CCCC[n+]1cccc2c1ccc(c2)NC(=O)c1ccc(cc1)C(=O)Nc1ccc2c(c1)ccc[n+]2CCCC
Properties
Complexity:
939
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
874.307g/mol
Formal Charge:
0
Heavy Atom Count:
62
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
875.068g/mol
Monoisotopic Mass:
874.307g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
197A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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