[3,5-dinitro-4-(propan-2-ylamino)phenyl]-[2-(phenylmethyl)-3H-benzimidazol-1-ium-1-yl]methanone

Systemtic Name: [3,5-dinitro-4-(propan-2-ylamino)phenyl]-[2-(phenylmethyl)-3H-benzimidazol-1-ium-1-yl]methanone Openeye Name: (2-benzyl-3H-benzimidazol-1-ium-1-yl)-[4-(isopropylamino)-3,5-dinitro-phenyl]methanone CAS Name: [3,5-dinitro-4-(propan-2-ylamino)phenyl]-[2-(phenylmethyl)-3H-benzimidazol-1-ium-1-yl]methanone IUPAC Name: (2-benzyl-3H-benzimidazol-1-ium-1-yl)-[3,5-dinitro-4-(propan-2-ylamino)phenyl]methanone Traditional Name: (2-benzyl-3H-benzimidazol-1-ium-1-yl)-[4-(isopropylamino)-3,5-dinitro-phenyl]methanone Formula: C24H22N5O5+ MolecularWeight: 460.46198

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)NC1=C(C=C(C=C1[N+](=O)[O-])C(=O)[N+]2=C(NC3=CC=CC=C32)CC4=CC=CC=C4)[N+](=O)[O-]

Isomeric SMILES

CC(C)NC1=C(C=C(C=C1[N+](=O)[O-])C(=O)[N+]2=C(NC3=CC=CC=C32)CC4=CC=CC=C4)[N+](=O)[O-]

InChI

InChI=1S/C24H21N5O5/c1-15(2)25-23-20(28(31)32)13-17(14-21(23)29(33)34)24(30)27-19-11-7-6-10-18(19)26-22(27)12-16-8-4-3-5-9-16/h3-11,13-15H,12H2,1-2H3,(H,25,30)/p+1