N-[2-(3H-benzimidazol-1-ium-1-yl)ethyl]-3-methyl-butanamide; 2,4,6-trinitrophenolate

Systemtic Name: N-[2-(3H-benzimidazol-1-ium-1-yl)ethyl]-3-methyl-butanamide; 2,4,6-trinitrophenolate Openeye Name: N-[2-(3H-benzimidazol-1-ium-1-yl)ethyl]-3-methyl-butanamide; 2,4,6-trinitrophenolate CAS Name: N-[2-(3H-benzimidazol-1-ium-1-yl)ethyl]-3-methylbutanamide; 2,4,6-trinitrophenolate IUPAC Name: N-[2-(3H-benzimidazol-1-ium-1-yl)ethyl]-3-methylbutanamide; 2,4,6-trinitrophenolate Traditional Name: N-[2-(3H-benzimidazol-1-ium-1-yl)ethyl]-3-methyl-butyramide picrate Formula: C20H22N6O8 MolecularWeight: 474.42408

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(=O)NCC[N+]1=CNC2=CC=CC=C21.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CC(C)CC(=O)NCC[N+]1=CNC2=CC=CC=C21.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C14H19N3O.C6H3N3O7/c1-11(2)9-14(18)15-7-8-17-10-16-12-5-3-4-6-13(12)17;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h3-6,10-11H,7-9H2,1-2H3,(H,15,18);1-2,10H