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19083-77-3 | Pyridinium, 3,3'-[1,4-phenylenebis[carbonylimino(3-methyl-4,1-phenylene)carbonylimino]]bis[1-methyl-, salt with 4-methylbenzenesulfonic acid (1:2) (9CI)
CAS No: 19083-77-3 Catalog No: AG002EUQ MDL No:
Product Description
Catalog Number:
AG002EUQ
Chemical Name:
Pyridinium, 3,3'-[1,4-phenylenebis[carbonylimino(3-methyl-4,1-phenylene)carbonylimino]]bis[1-methyl-, salt with 4-methylbenzenesulfonic acid (1:2) (9CI)
CAS Number:
19083-77-3
Molecular Formula:
C50H48N6O10S2
Molecular Weight:
957.0803
IUPAC Name:
1-N,4-N-bis[2-methyl-4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;4-methylbenzenesulfonate
InChI:
InChI=1S/C36H32N6O4.2C7H8O3S/c1-23-19-27(35(45)37-29-7-5-17-41(3)21-29)13-15-31(23)39-33(43)25-9-11-26(12-10-25)34(44)40-32-16-14-28(20-24(32)2)36(46)38-30-8-6-18-42(4)22-30;2*1-6-2-4-7(5-3-6)11(8,9)10/h5-22H,1-4H3,(H2-2,37,38,39,40,43,44,45,46);2*2-5H,1H3,(H,8,9,10)
InChI Key:
PPMCJWLBCLGTTF-UHFFFAOYSA-N
SMILES:
C[n+]1cccc(c1)NC(=O)c1ccc(cc1C)NC(=O)c1ccc(cc1)C(=O)Nc1ccc(c(c1)C)C(=O)Nc1ccc[n+](c1)C.Cc1ccc(cc1)S(=O)(=O)[O-].Cc1ccc(cc1)S(=O)(=O)[O-]
Properties
Complexity:
1170
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
956.287g/mol
Formal Charge:
0
Heavy Atom Count:
68
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
957.086g/mol
Monoisotopic Mass:
956.287g/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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