-
Name
quinolinium dibromide
- EINECS
- CAS No. 50308-94-6
- Density
- Solubility
- Melting Point
- Formula C29H28 N6 O . 2 Br
- Boiling Point
- Molecular Weight 636.45
- Flash Point
- Transport Information
- Appearance
- Safety Poison by subcutaneous and intraperitoneal routes. Mutation data reported. When heated to decomposition it emits toxic fumes of Br− and NOx.
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms Quinolinium,6-amino-1-methyl-4-[[4-[[[4-[(1-methylpyridinium-4-yl)amino]phenyl]amino]carbonyl]phenyl]amino]-,dibromide (9CI); Cain's quinolinium; NSC 176319; Quinolinium dibromide
- PSA 86.94000
- LogP 2.61470
Quinolinium dibromide Chemical Properties
Molecule structure of Quinolinium dibromide (CAS NO.50308-94-6):
IUPAC Name: 4-[(6-Amino-1-methylquinolin-1-ium-4-yl)amino]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide dibromide
Molecular Weight: 636.38022 g/mol
Molecular Formula: C29H28Br2N6O
H-Bond Donor: 4
H-Bond Acceptor: 6
Rotatable Bond Count: 6
Tautomer Count: 7
Exact Mass: 636.067088
MonoIsotopic Mass: 634.069135
Topological Polar Surface Area: 86.9
Heavy Atom Count: 38
Complexity: 696
Canonical SMILES: C[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)C)N.[Br-].[Br-]
InChI: InChI=1S/C29H26N6O.2BrH/c1-34-16-13-25(14-17-34)31-22-8-10-24(11-9-22)33-29(36)20-3-6-23(7-4-20)32-27-15-18-35(2)28-12-5-21(30)19-26(27)28;;/h3-19H,30H2,1-2H3,(H,33,36);2*1H
InChIKey of Quinolinium dibromide (CAS NO.50308-94-6): NKOIDEAUWOAYRS-UHFFFAOYSA-N
Quinolinium dibromide Toxicity Data With Reference
| 1. | dnd-mus:lym 660 nmol/L | JMCMAR Journal of Medicinal Chemistry. 22 (1979),134. | ||
| 2. | dnd-mam:lym 67 mg/L | PHMGBN Pharmacology: International Journal of Experimental and Clinical Pharmacology. 17 (1978),61. | ||
| 3. | ipr-mus LD50:7399 µg/kg | NCISP* National Cancer Institute Screening Program Data Summary, Developmental Therapeutics Program, Bethesda, MD 20205 JAN86 . | ||
| 4. | scu-mus LD50:35,910 µg/kg | NCISP* National Cancer Institute Screening Program Data Summary, Developmental Therapeutics Program, Bethesda, MD 20205 JAN86 . |
Quinolinium dibromide Safety Profile
Poison by subcutaneous and intraperitoneal routes. Mutation data reported. When heated to decomposition it emits toxic fumes of Br− and NOx.
Quinolinium dibromide Specification
Quinolinium dibromide (CAS NO.50308-94-6) is also named as Cain's quinolinium ; NSC 176319 ; 6-Amino-1-methyl-4-((4-(((4-((1-methylpyridinium-4-yl)amino)phenyl)amino)carbonyl)phenyl)amino)quinolinium dibromide ; Quinolinium, 6-amino-1-methyl-4-((4-((((1-methylpyridinium-4-yl)amino)phenyl)carbamoyl)phenyl)amino)-, dibromide ; Quinolinium, 6-amino-1-methyl-4-((4-(((4-((1-methylpyridinium-4-yl)amino)phenyl)amino)carbonyl)phenyl)amino)-, dibromide (9CI) .
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