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88837-66-5 | 1-butyl-4-{[4-({4-[(1-butylpyridinium-4-yl)amino]phenyl}carbamoyl)phenyl]amino}quinolinium
CAS No: 88837-66-5 Catalog No: AG004C0Y MDL No:
Product Description
Catalog Number:
AG004C0Y
Chemical Name:
1-butyl-4-{[4-({4-[(1-butylpyridinium-4-yl)amino]phenyl}carbamoyl)phenyl]amino}quinolinium
CAS Number:
88837-66-5
Molecular Formula:
C35H39N5O++
Molecular Weight:
545.7171
IUPAC Name:
N-[4-[(1-butylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-butylquinolin-1-ium-4-yl)amino]benzamide
InChI:
InChI=1S/C35H37N5O/c1-3-5-22-39-24-19-31(20-25-39)36-28-15-17-30(18-16-28)38-35(41)27-11-13-29(14-12-27)37-33-21-26-40(23-6-4-2)34-10-8-7-9-32(33)34/h7-21,24-26H,3-6,22-23H2,1-2H3,(H,38,41)/p+2
InChI Key:
BHEDBEVTRMAILO-UHFFFAOYSA-P
SMILES:
CCCC[n+]1ccc(cc1)Nc1ccc(cc1)NC(=O)c1ccc(cc1)Nc1cc[n+](c2c1cccc2)CCCC
Properties
Complexity:
754
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
545.315g/mol
Formal Charge:
2
Heavy Atom Count:
41
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
545.731g/mol
Monoisotopic Mass:
545.315g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
60.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.7
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