N-tert-butyl-2-[4-[4-(cyclopropylamino)-3-nitro-phenyl]carbonyl-1,4-diazepan-1-ium-1-yl]ethanamide

Systemtic Name: N-tert-butyl-2-[4-[4-(cyclopropylamino)-3-nitro-phenyl]carbonyl-1,4-diazepan-1-ium-1-yl]ethanamide Openeye Name: N-tert-butyl-2-[4-[4-(cyclopropylamino)-3-nitro-benzoyl]-1,4-diazepan-1-ium-1-yl]acetamide CAS Name: N-tert-butyl-2-[4-[[4-(cyclopropylamino)-3-nitrophenyl]-oxomethyl]-1,4-diazepan-1-ium-1-yl]acetamide IUPAC Name: N-tert-butyl-2-[4-[4-(cyclopropylamino)-3-nitrobenzoyl]-1,4-diazepan-1-ium-1-yl]acetamide Traditional Name: N-tert-butyl-2-[4-[4-(cyclopropylamino)-3-nitro-benzoyl]-1,4-diazepan-1-ium-1-yl]acetamide Formula: C21H32N5O4+ MolecularWeight: 418.50988

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)NC(=O)C[NH+]1CCCN(CC1)C(=O)C2=CC(=C(C=C2)NC3CC3)[N+](=O)[O-]

Isomeric SMILES

CC(C)(C)NC(=O)C[NH+]1CCCN(CC1)C(=O)C2=CC(=C(C=C2)NC3CC3)[N+](=O)[O-]

InChI

InChI=1S/C21H31N5O4/c1-21(2,3)23-19(27)14-24-9-4-10-25(12-11-24)20(28)15-5-8-17(22-16-6-7-16)18(13-15)26(29)30/h5,8,13,16,22H,4,6-7,9-12,14H2,1-3H3,(H,23,27)/p+1