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19083-87-5 | Pyridinium, 3,3'-[terephthaloylbis[imino(2-methoxy-p-phenylene)carbonylimino]]bis[1-methyl-, di-p-toluenesulfonate (8CI)
CAS No: 19083-87-5 Catalog No: AG002EUM MDL No:
Product Description
Catalog Number:
AG002EUM
Chemical Name:
Pyridinium, 3,3'-[terephthaloylbis[imino(2-methoxy-p-phenylene)carbonylimino]]bis[1-methyl-, di-p-toluenesulfonate (8CI)
CAS Number:
19083-87-5
Molecular Formula:
C50H48N6O12S2
Molecular Weight:
989.0791
IUPAC Name:
1-N,4-N-bis[3-methoxy-4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;4-methylbenzenesulfonate
InChI:
InChI=1S/C36H32N6O6.2C7H8O3S/c1-41-17-5-7-27(21-41)39-35(45)29-15-13-25(19-31(29)47-3)37-33(43)23-9-11-24(12-10-23)34(44)38-26-14-16-30(32(20-26)48-4)36(46)40-28-8-6-18-42(2)22-28;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:
KVIFFZQKJAJOQB-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)S(=O)(=O)[O-].Cc1ccc(cc1)S(=O)(=O)[O-].COc1cc(ccc1NC(=O)c1ccc(cc1)C(=O)Nc1ccc(cc1OC)C(=O)Nc1ccc[n+](c1)C)C(=O)Nc1ccc[n+](c1)C
Properties
Complexity:
1210
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
988.277g/mol
Formal Charge:
0
Heavy Atom Count:
70
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
989.084g/mol
Monoisotopic Mass:
988.277g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
274A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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