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Name |
Quinolinium, 6-methoxy-1-methyl-4-(p-((p-((1-methylpyridinium-4-yl)amino)phenyl)carbamoyl)anilino)-, di-p-toluenesulfonate |
EINECS | N/A |
CAS No. | 50308-88-8 | Density | N/A |
PSA | N/A | LogP | N/A |
Solubility | N/A | Melting Point |
N/A |
Formula | C30H29N5O2•2C7H7O3S | Boiling Point | N/A |
Molecular Weight | 834.04 | Flash Point | N/A |
Transport Information | N/A | Appearance | N/A |
Safety | Poison by intraperitoneal route. Mutation data reported. When heated to decomposition it emits very toxic fumes of NOx and SOx. See also SULFONATES. | Risk Codes | N/A |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
N/A |
IUPAC Name: 4-[(6-methoxy-1-methylquinolin-1-ium-4-yl)amino]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide; 4-methylbenzenesulfonate
Empirical Formula: C44H43N5O8S2
Molecular Weight: 833.9709g/mol
Structure of Quinolinium, 6-methoxy-1-methyl-4-(p-((p-((1-methylpyridinium-4-yl)amino)phenyl)carbamoyl)anilino)-, di-p-toluenesulfonate (CAS NO.50308-88-8):
H-Bond Donor: 3
H-Bond Acceptor: 10
Rotatable Bond Count: 7
Tautomer Count: 7
Exact Mass: 833.255305
MonoIsotopic Mass: 833.255305
Topological Polar Surface Area: 185
Heavy Atom Count: 59
Formal Charge: 0
Complexity: 906
Classification Code: Drug / Therapeutic Agent, Mutation data
Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].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)OC
InChI: InChI=1S/C30H27N5O2.2C7H8O3S/c1-34-17-14-25(15-18-34)31-22-8-10-24(11-9-22)33-30(36)21-4-6-23(7-5-21)32-28-16-19-35(2)29-13-12-26(37-3)20-27(28)29;2*1-6-2-4-7(5-3-6)11(8,9)10/h4-20H,1-3H3,(H,33,36);2*2-5H,1H3,(H,8,9,10)
InChIKey: WHDRRUUOYJARAO-UHFFFAOYSA-N
1. | dnd-mus:lym 680 nmol/L | JMCMAR Journal of Medicinal Chemistry. 22 (1979),134. | ||
2. | ipr-mus LD10:50 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 NOx and SOx. See also SULFONATES.
Quinolinium, 6-methoxy-1-methyl-4-(p-((p-((1-methylpyridinium-4-yl)amino)phenyl)carbamoyl)anilino)-, di-p-toluenesulfonate , its cas register number is 50308-88-8. It also can be called 6-methoxy-1-methyl-4-{[4-({4-[(1-methylpyridinium-4-yl)amino]phenyl}carbamoyl)phenyl]amino}quinolinium bis(4-methylbenzenesulfonate) . When heated to decomposition it emits very toxic fumes of NOx and SOx.