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19147-01-4 | Pyridinium, 1-ethyl-3-[[4-[[4-[[(1-ethylpyridinium-3-yl)amino]carbonyl]benzoyl]amino]benzoyl]amino]-, salt with 4-methylbenzenesulfonic acid (1:2) (9CI)
CAS No: 19147-01-4 Catalog No: AG002F8S MDL No:
Product Description
Catalog Number:
AG002F8S
Chemical Name:
Pyridinium, 1-ethyl-3-[[4-[[4-[[(1-ethylpyridinium-3-yl)amino]carbonyl]benzoyl]amino]benzoyl]amino]-, salt with 4-methylbenzenesulfonic acid (1:2) (9CI)
CAS Number:
19147-01-4
Molecular Formula:
C43H43N5O9S2
Molecular Weight:
837.9596
IUPAC Name:
4-N-(1-ethylpyridin-1-ium-3-yl)-1-N-[4-[(1-ethylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;4-methylbenzenesulfonate
InChI:
InChI=1S/C29H27N5O3.2C7H8O3S/c1-3-33-17-5-7-25(19-33)31-28(36)22-11-9-21(10-12-22)27(35)30-24-15-13-23(14-16-24)29(37)32-26-8-6-18-34(4-2)20-26;2*1-6-2-4-7(5-3-6)11(8,9)10/h5-20H,3-4H2,1-2H3,(H-2,30,31,32,35,36,37);2*2-5H,1H3,(H,8,9,10)
InChI Key:
HDTVHVLHVUJBAJ-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)S(=O)(=O)[O-].Cc1ccc(cc1)S(=O)(=O)[O-].CC[n+]1cccc(c1)NC(=O)c1ccc(cc1)NC(=O)c1ccc(cc1)C(=O)Nc1ccc[n+](c1)CC
Properties
Complexity:
954
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
837.25g/mol
Formal Charge:
0
Heavy Atom Count:
59
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
837.963g/mol
Monoisotopic Mass:
837.25g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
226A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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