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19060-37-8 | Pyridinium, 1-methyl-3-[p-[p-[[p-[(1-methylpyridinium-3-yl)carbamoyl]phenyl]carbamoyl]benzamido]phenyl]-, di-p-toluenesulfonate (8CI)
CAS No: 19060-37-8 Catalog No: AG002EOH MDL No:
Product Description
Catalog Number:
AG002EOH
Chemical Name:
Pyridinium, 1-methyl-3-[p-[p-[[p-[(1-methylpyridinium-3-yl)carbamoyl]phenyl]carbamoyl]benzamido]phenyl]-, di-p-toluenesulfonate (8CI)
CAS Number:
19060-37-8
Molecular Formula:
C47H43N5O9S2
Molecular Weight:
886.0024
IUPAC Name:
4-methylbenzenesulfonate;4-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]-1-N-[4-(1-methylpyridin-1-ium-3-yl)phenyl]benzene-1,4-dicarboxamide
InChI:
InChI=1S/C33H27N5O3.2C7H8O3S/c1-37-19-3-5-27(21-37)23-11-15-28(16-12-23)34-31(39)24-7-9-25(10-8-24)32(40)35-29-17-13-26(14-18-29)33(41)36-30-6-4-20-38(2)22-30;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-22H,1-2H3,(H-2,34,35,36,39,40,41);2*2-5H,1H3,(H,8,9,10)
InChI Key:
SIAOIANAIWFJHZ-UHFFFAOYSA-N
SMILES:
C[n+]1cccc(c1)NC(=O)c1ccc(cc1)NC(=O)c1ccc(cc1)C(=O)Nc1ccc(cc1)c1ccc[n+](c1)C.Cc1ccc(cc1)S(=O)(=O)[O-].Cc1ccc(cc1)S(=O)(=O)[O-]
Properties
Complexity:
1070
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
885.25g/mol
Formal Charge:
0
Heavy Atom Count:
63
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
886.007g/mol
Monoisotopic Mass:
885.25g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
226A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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