(4-tert-butylphenyl)-[4-(5-nitropyridin-1-ium-2-yl)-1,4-diazepan-1-yl]methanone

Systemtic Name: (4-tert-butylphenyl)-[4-(5-nitropyridin-1-ium-2-yl)-1,4-diazepan-1-yl]methanone Openeye Name: (4-tert-butylphenyl)-[4-(5-nitropyridin-1-ium-2-yl)-1,4-diazepan-1-yl]methanone CAS Name: (4-tert-butylphenyl)-[4-(5-nitro-2-pyridin-1-iumyl)-1,4-diazepan-1-yl]methanone IUPAC Name: (4-tert-butylphenyl)-[4-(5-nitropyridin-1-ium-2-yl)-1,4-diazepan-1-yl]methanone Traditional Name: (4-tert-butylphenyl)-[4-(5-nitropyridin-1-ium-2-yl)-1,4-diazepan-1-yl]methanone Formula: C21H27N4O3+ MolecularWeight: 383.46408

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H26N4O3/c1-21(2,3)17-7-5-16(6-8-17)20(26)24-12-4-11-23(13-14-24)19-10-9-18(15-22-19)25(27)28/h5-10,15H,4,11-14H2,1-3H3/p+1