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Name |
Pyridinium, 3,3'-(isophthaloylbis(imino-p-phenylenecarbonylimino))bis(1-ethyl-, di-p-toluenesulfonate |
EINECS | N/A |
CAS No. | 20986-33-8 | Density | N/A |
PSA | N/A | LogP | N/A |
Solubility | N/A | Melting Point |
N/A |
Formula | C36H34N6O4•2C7H7O3S | Boiling Point | N/A |
Molecular Weight | 957.08 | Flash Point | N/A |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
N,N-bis[4-[(1-ethylpyridin-5-yl)carbamoyl]phenyl]benzene-1,3-dicarboxamide; 4-methylbenzenesulfonate; |
This chemical is called Pyridinium, 3,3'-(isophthaloylbis(imino-p-phenylenecarbonylimino))bis(1-ethyl-, di-p-toluenesulfonate, and its systematic name is 3,3'-[benzene-1,3-diylbis(carbonyliminobenzene-4,1-diylcarbonylimino)]bis(1-ethylpyridinium) bis(4-methylbenzenesulfonate). With the molecular formula of C36H34N6O4•2C7H7O3S, its molecular weight is 957.08. The CAS registry number of this chemical is 20986-33-8, and its classification code are Drug / Therapeutic Agent; Mutation data.
Other characteristics of the Pyridinium, 3,3'-(isophthaloylbis(imino-p-phenylenecarbonylimino))bis(1-ethyl-, di-p-toluenesulfonatecan be summarised as followings: (1)ACD/LogP: -4.69; (2)# of Rule of 5 Violations: 2; (3)#H bond acceptors: 10; (4)#H bond donors: 4; (5)#Freely Rotating Bonds: 10; (6)Polar Surface Area: 89 Å2; (7)Rotatable Bond Count: 10; (8)Tautomer Count: 28; (9)Exact Mass: 956.287333; (10)MonoIsotopic Mass: 956.287333; (11)Topological Polar Surface Area: 255; (12)Heavy Atom Count: 68; (13)Formal Charge: 0; (14)Complexity: 1140; (15)Isotope Atom Count: 0; (16)Defined Atom StereoCenter Count: 0; (17)Undefined Atom StereoCenter Count: 0; (18)Defined Bond StereoCenter Count: 0; (19)Undefined Bond StereoCenter Count 0; (20)Covalently-Bonded Unit Count: 3.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(Nc1ccc[n+](c1)CC)c5ccc(NC(=O)c4cccc(C(=O)Nc3ccc(C(=O)Nc2ccc[n+](c2)CC)cc3)c4)cc5.[O-]S(=O)(=O)c1ccc(cc1)C.[O-]S(=O)(=O)c1ccc(cc1)C
2.InChI: InChI=1/C36H32N6O4.2C7H8O3S/c1-3-41-20-6-10-31(23-41)39-33(43)25-12-16-29(17-13-25)37-35(45)27-8-5-9-28(22-27)36(46)38-30-18-14-26(15-19-30)34(44)40-32-11-7-21-42(4-2)24-32;2*1-6-2-4-7(5-3-6)11(8,9)10/h5-24H,3-4H2,1-2H3,(H2-2,37,38,39,40,43,44,45,46);2*2-5H,1H3,(H,8,9,10)
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD10 | intraperitoneal | 12mg/kg (12mg/kg) | Journal of Medicinal Chemistry. Vol. 22, Pg. 134, 1979. |