(E)-3-(2-nitrophenyl)-1-[4-(phenylmethyl)-1,4-diazepan-4-ium-1-yl]prop-2-en-1-one

Systemtic Name: (E)-3-(2-nitrophenyl)-1-[4-(phenylmethyl)-1,4-diazepan-4-ium-1-yl]prop-2-en-1-one Openeye Name: (E)-1-(4-benzyl-1,4-diazepan-4-ium-1-yl)-3-(2-nitrophenyl)prop-2-en-1-one CAS Name: (E)-3-(2-nitrophenyl)-1-[4-(phenylmethyl)-1,4-diazepan-4-ium-1-yl]-2-propen-1-one IUPAC Name: (E)-1-(4-benzyl-1,4-diazepan-4-ium-1-yl)-3-(2-nitrophenyl)prop-2-en-1-one Traditional Name: (E)-1-(4-benzyl-1,4-diazepan-4-ium-1-yl)-3-(2-nitrophenyl)prop-2-en-1-one Formula: C21H24N3O3+ MolecularWeight: 366.43356

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCN(C1)C(=O)C=CC2=CC=CC=C2[N+](=O)[O-])CC3=CC=CC=C3

Isomeric SMILES

C1C[NH+](CCN(C1)C(=O)/C=C/C2=CC=CC=C2[N+](=O)[O-])CC3=CC=CC=C3

InChI

InChI=1S/C21H23N3O3/c25-21(12-11-19-9-4-5-10-20(19)24(26)27)23-14-6-13-22(15-16-23)17-18-7-2-1-3-8-18/h1-5,7-12H,6,13-17H2/p+1/b12-11+