N-(4-tert-butylphenyl)-4-(5-nitropyridin-1-ium-2-yl)-1,4-diazepane-1-carboxamide

Systemtic Name: N-(4-tert-butylphenyl)-4-(5-nitropyridin-1-ium-2-yl)-1,4-diazepane-1-carboxamide Openeye Name: N-(4-tert-butylphenyl)-4-(5-nitropyridin-1-ium-2-yl)-1,4-diazepane-1-carboxamide CAS Name: N-(4-tert-butylphenyl)-4-(5-nitro-2-pyridin-1-iumyl)-1,4-diazepane-1-carboxamide IUPAC Name: N-(4-tert-butylphenyl)-4-(5-nitropyridin-1-ium-2-yl)-1,4-diazepane-1-carboxamide Traditional Name: N-(4-tert-butylphenyl)-4-(5-nitropyridin-1-ium-2-yl)-1,4-diazepane-1-carboxamide Formula: C21H28N5O3+ MolecularWeight: 398.47872

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H27N5O3/c1-21(2,3)16-5-7-17(8-6-16)23-20(27)25-12-4-11-24(13-14-25)19-10-9-18(15-22-19)26(28)29/h5-10,15H,4,11-14H2,1-3H3,(H,23,27)/p+1