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96515-31-0 | 3-carbamoyl-1-[2-(2-methyl-5-nitro-1h-imidazol-1-yl)ethyl]pyridinium chloride
CAS No: 96515-31-0 Catalog No: AG006QPA MDL No:
Product Description
Catalog Number:
AG006QPA
Chemical Name:
3-carbamoyl-1-[2-(2-methyl-5-nitro-1h-imidazol-1-yl)ethyl]pyridinium chloride
CAS Number:
96515-31-0
Molecular Formula:
C12H14ClN5O3
Molecular Weight:
311.7243
IUPAC Name:
1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyridin-1-ium-3-carboxamide;chloride
InChI:
InChI=1S/C12H13N5O3.ClH/c1-9-14-7-11(17(19)20)16(9)6-5-15-4-2-3-10(8-15)12(13)18;/h2-4,7-8H,5-6H2,1H3,(H-,13,18);1H
InChI Key:
CAEXBEWKBGVBCA-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cnc(n1CC[n+]1cccc(c1)C(=O)N)C.[Cl-]
Properties
Complexity:
373
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
311.079g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
311.726g/mol
Monoisotopic Mass:
311.079g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
111A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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