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Home > Nitro Compounds > 1030389-06-0
1030389-06-0 | 4-Benzyl-1-[(3-nitro-phenylcarbamoyl)-methyl]-pyridinium
CAS No: 1030389-06-0 Catalog No: AG01F7E9 MDL No:
Product Description
Catalog Number:
AG01F7E9
Chemical Name:
4-Benzyl-1-[(3-nitro-phenylcarbamoyl)-methyl]-pyridinium
CAS Number:
1030389-06-0
Molecular Formula:
C20H18N3O3+
Molecular Weight:
348.3752
IUPAC Name:
2-(4-benzylpyridin-1-ium-1-yl)-N-(3-nitrophenyl)acetamide
InChI:
InChI=1S/C20H17N3O3/c24-20(21-18-7-4-8-19(14-18)23(25)26)15-22-11-9-17(10-12-22)13-16-5-2-1-3-6-16/h1-12,14H,13,15H2/p+1
InChI Key:
NQNKRHIGFMVCEI-UHFFFAOYSA-O
SMILES:
O=C(Nc1cccc(c1)[N+](=O)[O-])C[n+]1ccc(cc1)Cc1ccccc1
Properties
Complexity:
465
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
348.135g/mol
Formal Charge:
1
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
348.382g/mol
Monoisotopic Mass:
348.135g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
78.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
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