N-(3,5-dimethylphenyl)-4-(3-nitropyridin-1-ium-2-yl)-1,4-diazepane-1-carboxamide

Systemtic Name: N-(3,5-dimethylphenyl)-4-(3-nitropyridin-1-ium-2-yl)-1,4-diazepane-1-carboxamide Openeye Name: N-(3,5-dimethylphenyl)-4-(3-nitropyridin-1-ium-2-yl)-1,4-diazepane-1-carboxamide CAS Name: N-(3,5-dimethylphenyl)-4-(3-nitro-2-pyridin-1-iumyl)-1,4-diazepane-1-carboxamide IUPAC Name: N-(3,5-dimethylphenyl)-4-(3-nitropyridin-1-ium-2-yl)-1,4-diazepane-1-carboxamide Traditional Name: N-(3,5-dimethylphenyl)-4-(3-nitropyridin-1-ium-2-yl)-1,4-diazepane-1-carboxamide Formula: C19H24N5O3+ MolecularWeight: 370.42556

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)NC(=O)N2CCCN(CC2)C3=C(C=CC=[NH+]3)[N+](=O)[O-])C

Isomeric SMILES

CC1=CC(=CC(=C1)NC(=O)N2CCCN(CC2)C3=C(C=CC=[NH+]3)[N+](=O)[O-])C

InChI

InChI=1S/C19H23N5O3/c1-14-11-15(2)13-16(12-14)21-19(25)23-8-4-7-22(9-10-23)18-17(24(26)27)5-3-6-20-18/h3,5-6,11-13H,4,7-10H2,1-2H3,(H,21,25)/p+1