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Name |
Pyridinium, 3,3'-(2-aminoterephthaloylbis(imino-p-phenylenecarbonylimino))bis(1-methyl-, di-p-toluenesulfonate |
EINECS | N/A |
CAS No. | 16760-13-7 | Density | N/A |
PSA | N/A | LogP | N/A |
Solubility | N/A | Melting Point |
N/A |
Formula | C34H31N7O4•2C7H7O3S | Boiling Point | N/A |
Molecular Weight | 944.04 | Flash Point | N/A |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
2-amino-N,N-bis[4-[(1-methylpyridin-5-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate;3,3'-[(2-aminobenzene-1,4-diyl)bis(carbonyliminobenzene-4,1-diylcarbonylimino)]bis(1-methylpyridinium) bis(4-methylbenzenesulfonate); |
This chemical is called Pyridinium, 3,3'-(2-aminoterephthaloylbis(imino-p-phenylenecarbonylimino))bis(1-methyl-, di-p-toluenesulfonate, and its IUPAC name is 2-amino-1-N,4-N-bis[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate. With the molecular formula of C34H31N7O4•2C7H7O3S, its molecular weight is 944.04. The CAS registry number of this chemical is 16760-13-7, and its classification codes are Drug / Therapeutic Agent; Mutation data.
Other characteristics of the Pyridinium, 3,3'-(2-aminoterephthaloylbis(imino-p-phenylenecarbonylimino))bis(1-methyl-, di-p-toluenesulfonate can be summarised as followings: (1)ACD/LogP: -4.07; (2)# of Rule of 5 Violations: 3 ; (3)#H bond acceptors: 11; (4)#H bond donors: 6; (5)#Freely Rotating Bonds: 9; (6)Polar Surface Area: 92.24 Å2; (7)Rotatable Bond Count: 8; (8)Tautomer Count: 182; (9)Exact Mass: 943.266932; (10)MonoIsotopic Mass: 943.266932; (11)Topological Polar Surface Area: 281; (12)Heavy Atom Count: 67; (13)Formal Charge: 0; (14)Complexity: 1220; (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)C)c5ccc(NC(=O)c4ccc(C(=O)Nc3ccc(C(=O)Nc2ccc[n+](c2)C)cc3)cc4N)cc5.[O-]S(=O)(=O)c1ccc(cc1)C.[O-]S(=O)(=O)c1ccc(cc1)C
2.InChI: InChI=1/C34H29N7O4.2C7H8O3S/c1-40-17-3-5-27(20-40)38-31(42)22-7-12-25(13-8-22)36-33(44)24-11-16-29(30(35)19-24)34(45)37-26-14-9-23(10-15-26)32(43)39-28-6-4-18-41(2)21-28;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-21H,1-2H3,(H4-2,35,36,37,38,39,42,43,44,45);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 | 20mg/kg (20mg/kg) | Journal of Medicinal Chemistry. Vol. 22, Pg. 134, 1979. |