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19056-06-5 | Quinolinium, 1-methyl-6-[[[4-[[4-[[(1-methylquinolinium-6-yl)amino]carbonyl]benzoyl]amino]phenyl]amino]carbonyl]-, salt with 4-methylbenzenesulfonic acid (1:2) (9CI)
CAS No: 19056-06-5 Catalog No: AG002EMJ MDL No:
Product Description
Catalog Number:
AG002EMJ
Chemical Name:
Quinolinium, 1-methyl-6-[[[4-[[4-[[(1-methylquinolinium-6-yl)amino]carbonyl]benzoyl]amino]phenyl]amino]carbonyl]-, salt with 4-methylbenzenesulfonic acid (1:2) (9CI)
CAS Number:
19056-06-5
Molecular Formula:
C49H43N5O9S2
Molecular Weight:
910.0238
IUPAC Name:
4-methylbenzenesulfonate;1-N-[4-[(1-methylquinolin-1-ium-6-carbonyl)amino]phenyl]-4-N-(1-methylquinolin-1-ium-6-yl)benzene-1,4-dicarboxamide
InChI:
InChI=1S/C35H27N5O3.2C7H8O3S/c1-39-19-3-5-25-21-27(11-17-31(25)39)35(43)37-29-14-12-28(13-15-29)36-33(41)23-7-9-24(10-8-23)34(42)38-30-16-18-32-26(22-30)6-4-20-40(32)2;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-22H,1-2H3,(H-2,36,37,38,41,42,43);2*2-5H,1H3,(H,8,9,10)
InChI Key:
PZXPEOCYCIOECI-UHFFFAOYSA-N
SMILES:
O=C(c1ccc(cc1)C(=O)Nc1ccc2c(c1)ccc[n+]2C)Nc1ccc(cc1)NC(=O)c1ccc2c(c1)ccc[n+]2C.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:
909.25g/mol
Formal Charge:
0
Heavy Atom Count:
65
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
910.029g/mol
Monoisotopic Mass:
909.25g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
226A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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