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146426-41-7 | Pyridinium, 1-methyl-3-[[3-[[4-[[[4-[[(1-methylpyridinium-3-yl)amino]carbonyl]phenyl]amino]carbonyl]benzoyl]amino]benzoyl]amino]-
CAS No: 146426-41-7 Catalog No: AG001E09 MDL No:
Product Description
Catalog Number:
AG001E09
Chemical Name:
Pyridinium, 1-methyl-3-[[3-[[4-[[[4-[[(1-methylpyridinium-3-yl)amino]carbonyl]phenyl]amino]carbonyl]benzoyl]amino]benzoyl]amino]-
CAS Number:
146426-41-7
Molecular Formula:
C34H30N6O4++
Molecular Weight:
586.6398
IUPAC Name:
4-N-[3-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]-1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide
InChI:
InChI=1S/C34H28N6O4/c1-39-18-4-8-29(21-39)37-33(43)25-14-16-27(17-15-25)35-31(41)23-10-12-24(13-11-23)32(42)36-28-7-3-6-26(20-28)34(44)38-30-9-5-19-40(2)22-30/h3-22H,1-2H3,(H2-2,35,36,37,38,41,42,43,44)/p+2
InChI Key:
RBQXFZLGWJCEFF-UHFFFAOYSA-P
SMILES:
C[n+]1cccc(c1)NC(=O)c1ccc(cc1)NC(=O)c1ccc(cc1)C(=O)Nc1cccc(c1)C(=O)Nc1ccc[n+](c1)C
Properties
Complexity:
992
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
586.233g/mol
Formal Charge:
2
Heavy Atom Count:
44
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
586.652g/mol
Monoisotopic Mass:
586.233g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
124A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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