4-nitrooxybutyl 6-methyl-2-[(3-methylpyridin-2-yl)methylsulfinyl]-1H-benzimidazole-5-carboxylate

Systemtic Name: 4-nitrooxybutyl 6-methyl-2-[(3-methylpyridin-2-yl)methylsulfinyl]-1H-benzimidazole-5-carboxylate Openeye Name: 4-nitrooxybutyl 6-methyl-2-[(3-methyl-2-pyridyl)methylsulfinyl]-1H-benzimidazole-5-carboxylate CAS Name: 6-methyl-2-[(3-methyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole-5-carboxylic acid 4-nitrooxybutyl ester IUPAC Name: 4-nitrooxybutyl 6-methyl-2-[(3-methylpyridin-2-yl)methylsulfinyl]-1H-benzimidazole-5-carboxylate Traditional Name: 6-methyl-2-[(3-methyl-2-pyridyl)methylsulfinyl]-1H-benzimidazole-5-carboxylic acid 4-nitrooxybutyl ester Formula: C20H22N4O6S MolecularWeight: 446.47688

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(N=CC=C1)CS(=O)C2=NC3=C(N2)C=C(C(=C3)C(=O)OCCCCO[N+](=O)[O-])C

Isomeric SMILES

CC1=C(N=CC=C1)CS(=O)C2=NC3=C(N2)C=C(C(=C3)C(=O)OCCCCO[N+](=O)[O-])C

InChI

InChI=1S/C20H22N4O6S/c1-13-6-5-7-21-18(13)12-31(28)20-22-16-10-14(2)15(11-17(16)23-20)19(25)29-8-3-4-9-30-24(26)27/h5-7,10-11H,3-4,8-9,12H2,1-2H3,(H,22,23)