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19083-81-9 | Pyridinium, 3,3'-[1,4-phenylenebis[carbonylimino(3-methoxy-4,1-phenylene)carbonylimino]]bis[1-ethyl-, salt with 4-methylbenzenesulfonic acid (1:2) (9CI)
CAS No: 19083-81-9 Catalog No: AG002EUO MDL No:
Product Description
Catalog Number:
AG002EUO
Chemical Name:
Pyridinium, 3,3'-[1,4-phenylenebis[carbonylimino(3-methoxy-4,1-phenylene)carbonylimino]]bis[1-ethyl-, salt with 4-methylbenzenesulfonic acid (1:2) (9CI)
CAS Number:
19083-81-9
Molecular Formula:
C52H52N6O12S2
Molecular Weight:
1017.1323
IUPAC Name:
1-N,4-N-bis[4-[(1-ethylpyridin-1-ium-3-yl)carbamoyl]-2-methoxyphenyl]benzene-1,4-dicarboxamide;4-methylbenzenesulfonate
InChI:
InChI=1S/C38H36N6O6.2C7H8O3S/c1-5-43-19-7-9-29(23-43)39-37(47)27-15-17-31(33(21-27)49-3)41-35(45)25-11-13-26(14-12-25)36(46)42-32-18-16-28(22-34(32)50-4)38(48)40-30-10-8-20-44(6-2)24-30;2*1-6-2-4-7(5-3-6)11(8,9)10/h7-24H,5-6H2,1-4H3,(H2-2,39,40,41,42,45,46,47,48);2*2-5H,1H3,(H,8,9,10)
InChI Key:
VIFUBXQPFUQDFN-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)S(=O)(=O)[O-].Cc1ccc(cc1)S(=O)(=O)[O-].COc1cc(ccc1C(=O)Nc1ccc[n+](c1)CC)NC(=O)c1ccc(cc1)C(=O)Nc1ccc(c(c1)OC)C(=O)Nc1ccc[n+](c1)CC
Properties
Complexity:
1240
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
1016.308g/mol
Formal Charge:
0
Heavy Atom Count:
72
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
1017.138g/mol
Monoisotopic Mass:
1016.308g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
274A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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