Product Name: Cain quinolinium (CAS NO.42013-69-4)
Molecular Formula: C31H32N6O•2Br
Molecular Weight: 664.51g/mol
Mol File: 42013-69-4.mol
H-Bond Donor: 4
H-Bond Acceptor: 6
IUPAC Name: 4-[(6-amino-1-ethylquinolin-1-ium-4-yl)amino]-N-[4-[(1-ethylpyridin-1-
ium-4-yl)amino]phenyl]benzamide dibromide
Canonical SMILES: CC[N+]1=CC=C(C=C1)NC2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)NC4=C5C=C(C=CC5=[N+]
(C=C4)CC)N.[Br-].[Br-]
InChI: InChI=1S/C31H30N6O.2BrH/c1-3-36-18-15-27(16-19-36)33-24-10-12-26(13-11-
24)35-31(38)22-5-8-25(9-6-22)34-29-17-20-37(4-2)30-14-7-23(32)21-28(29)
30;;/h5-21H,3-4,32H2,1-2H3,(H,35,38);2*1H
InChIKey: OIPLMVLJMKFSDI-UHFFFAOYSA
1. | dnd-mus:lym 690 nmol/L | JMCMAR Journal of Medicinal Chemistry. 22 (1979),134. | ||
2. | ipr-mus LD10:10 mg/kg | JMCMAR Journal of Medicinal Chemistry. 22 (1979),134. |
Poison by intraperitoneal route. Mutation data reported. When heated to decomposition it emits very toxic fumes of Br− and NOx.
Cain quinolinium ,its CAS NO. is 42013-69-4,the synonyms is Quinolinium, 6-amino-1-ethyl-4-(p-((p-((1-ethylpyridinium-4-yl)amino)phenyl)carbamoyl)anilino)-, dibromide ; NSC 113089 ; CID162496 ; LS-142238 .
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