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19056-07-6 | Quinolinium, 1-ethyl-6-[[[4-[[4-[[(1-ethylquinolinium-6-yl)amino]carbonyl]benzoyl]amino]phenyl]amino]carbonyl]-, salt with 4-methylbenzenesulfonic acid (1:2) (9CI)
CAS No: 19056-07-6 Catalog No: AG002EMI MDL No:
Product Description
Catalog Number:
AG002EMI
Chemical Name:
Quinolinium, 1-ethyl-6-[[[4-[[4-[[(1-ethylquinolinium-6-yl)amino]carbonyl]benzoyl]amino]phenyl]amino]carbonyl]-, salt with 4-methylbenzenesulfonic acid (1:2) (9CI)
CAS Number:
19056-07-6
Molecular Formula:
C51H47N5O9S2
Molecular Weight:
938.0770
IUPAC Name:
1-N-[4-[(1-ethylquinolin-1-ium-6-carbonyl)amino]phenyl]-4-N-(1-ethylquinolin-1-ium-6-yl)benzene-1,4-dicarboxamide;4-methylbenzenesulfonate
InChI:
InChI=1S/C37H31N5O3.2C7H8O3S/c1-3-41-21-5-7-27-23-29(13-19-33(27)41)37(45)39-31-16-14-30(15-17-31)38-35(43)25-9-11-26(12-10-25)36(44)40-32-18-20-34-28(24-32)8-6-22-42(34)4-2;2*1-6-2-4-7(5-3-6)11(8,9)10/h5-24H,3-4H2,1-2H3,(H-2,38,39,40,43,44,45);2*2-5H,1H3,(H,8,9,10)
InChI Key:
WBVMHYQYNITPGZ-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)S(=O)(=O)[O-].Cc1ccc(cc1)S(=O)(=O)[O-].CC[n+]1cccc2c1ccc(c2)NC(=O)c1ccc(cc1)C(=O)Nc1ccc(cc1)NC(=O)c1ccc2c(c1)ccc[n+]2CC
Properties
Complexity:
1200
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
937.282g/mol
Formal Charge:
0
Heavy Atom Count:
67
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
938.083g/mol
Monoisotopic Mass:
937.282g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
226A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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