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19083-82-0 | Pyridinium, 3,3'-[1,4-phenylenebis[carbonylimino(3-methoxy-4,1-phenylene)carbonylimino]]bis[1-propyl-, salt with 4-methylbenzenesulfonic acid (1:2) (9CI)
CAS No: 19083-82-0 Catalog No: AG002EUN MDL No:
Product Description
Catalog Number:
AG002EUN
Chemical Name:
Pyridinium, 3,3'-[1,4-phenylenebis[carbonylimino(3-methoxy-4,1-phenylene)carbonylimino]]bis[1-propyl-, salt with 4-methylbenzenesulfonic acid (1:2) (9CI)
CAS Number:
19083-82-0
Molecular Formula:
C54H56N6O12S2
Molecular Weight:
1045.1854
IUPAC Name:
1-N,4-N-bis[2-methoxy-4-[(1-propylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;4-methylbenzenesulfonate
InChI:
InChI=1S/C40H40N6O6.2C7H8O3S/c1-5-19-45-21-7-9-31(25-45)41-39(49)29-15-17-33(35(23-29)51-3)43-37(47)27-11-13-28(14-12-27)38(48)44-34-18-16-30(24-36(34)52-4)40(50)42-32-10-8-22-46(26-32)20-6-2;2*1-6-2-4-7(5-3-6)11(8,9)10/h7-18,21-26H,5-6,19-20H2,1-4H3,(H2-2,41,42,43,44,47,48,49,50);2*2-5H,1H3,(H,8,9,10)
InChI Key:
OUUIGONKYNWDPT-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)S(=O)(=O)[O-].Cc1ccc(cc1)S(=O)(=O)[O-].CCC[n+]1cccc(c1)NC(=O)c1ccc(cc1OC)NC(=O)c1ccc(cc1)C(=O)Nc1ccc(c(c1)OC)C(=O)Nc1ccc[n+](c1)CCC
Properties
Complexity:
1270
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
1044.34g/mol
Formal Charge:
0
Heavy Atom Count:
74
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
1045.192g/mol
Monoisotopic Mass:
1044.34g/mol
Rotatable Bond Count:
14
Topological Polar Surface Area:
274A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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