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Name |
3,3'-(Terephthaloylbis(imino-p-phenylene))bis(1-propylpyridinium)di-p-toluenesulfonate |
EINECS | N/A |
CAS No. | 18520-54-2 | Density | N/A |
PSA | N/A | LogP | N/A |
Solubility | N/A | Melting Point |
N/A |
Formula | C36H36N4O2•2C7H7O3S | Boiling Point | N/A |
Molecular Weight | 899.16 | 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-propylpyridin-5-yl)phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate;3,3-(Terephthaloylbis(imino-p-phenylene))bis(1-propylpyridinium) di-p-toluenesulfonate;Pyridinium, 3,3-(terephthaloylbis(imino-p-phenylene))bis(1-propyl-, di-p-toluenesulfonate;3,3-(Terephthaloyldiiminobis(p-phenylene))bis(1-propylpyridinium) di-p-toluenesulfonate; |
This chemical is called 3,3'-(Terephthaloylbis(imino-p-phenylene))bis(1-propylpyridinium)di-p-toluenesulfonate, and its IUPAC name is1-N,4-N-bis[4-(1-propylpyridin-1-ium-3-yl)phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate. With the molecular formula of C36H36N4O2•2C7H7O3S, its molecular weight is 899.16. The CAS registry number of this chemical is 18520-54-2, and its classification codes are Drug / Therapeutic Agent; Mutation data.
Other characteristics of the 3,3'-(Terephthaloylbis(imino-p-phenylene))bis(1-propylpyridinium)di-p-toluenesulfonate can be summarised as followings: (1)H-Bond Donor: 2; (2)H-Bond Acceptor: 8; (3)Rotatable Bond Count: 10; (4)Tautomer Count: 3; (5)Exact Mass: 898.307006; (6)MonoIsotopic Mass: 898.307006; (7)Topological Polar Surface Area: 197; (8)Heavy Atom Count: 64; (9)Formal Charge: 0; (10)Complexity: 951; (11)Isotope Atom Count: 0; (12)Defined Atom StereoCenter Count: 0; (13)Undefined Atom StereoCenter Count: 0; (14)Defined Bond StereoCenter Count: 0; (15)Undefined Bond StereoCenter Count: 0; (16)Covalently-Bonded Unit Count: 3.
You can still convert the following datas into molecular structure:
1.SMILES: [O-]S(=O)(=O)c1ccc(cc1)C.[O-]S(=O)(=O)c1ccc(cc1)C.O=C(Nc2ccc(c1ccc[n+](c1)CCC)cc2)c3ccc(cc3)C(=O)Nc5ccc(c4ccc[n+](c4)CCC)cc5
2.InChI: InChI=1/C36H34N4O2.2C7H8O3S/c1-3-21-39-23-5-7-31(25-39)27-13-17-33(18-14-27)37-35(41)29-9-11-30(12-10-29)36(42)38-34-19-15-28(16-20-34)32-8-6-24-40(26-32)22-4-2;2*1-6-2-4-7(5-3-6)11(8,9)10/h5-20,23-26H,3-4,21-22H2,1-2H3;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 | 59mg/kg (59mg/kg) | Journal of Medicinal Chemistry. Vol. 22, Pg. 134, 1979. |