(2E)-2-(azepan-1-ium-2-ylidene)-2-nitro-1-phenyl-ethane-1,1-diol

Systemtic Name: (2E)-2-(azepan-1-ium-2-ylidene)-2-nitro-1-phenyl-ethane-1,1-diol Openeye Name: (2E)-2-(azepan-1-ium-2-ylidene)-2-nitro-1-phenyl-ethane-1,1-diol CAS Name: (2E)-2-(2-azepan-1-iumylidene)-2-nitro-1-phenylethane-1,1-diol IUPAC Name: (2E)-2-(azepan-1-ium-2-ylidene)-2-nitro-1-phenylethane-1,1-diol Traditional Name: (2E)-2-(azepan-1-ium-2-ylidene)-2-nitro-1-phenyl-ethane-1,1-diol Formula: C14H19N2O4+ MolecularWeight: 279.31166

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(=C(C(C2=CC=CC=C2)(O)O)[N+](=O)[O-])[NH2+]CC1

Isomeric SMILES

C1CC/C(=C(/C(C2=CC=CC=C2)(O)O)\[N+](=O)[O-])/[NH2+]CC1

InChI

InChI=1S/C14H18N2O4/c17-14(18,11-7-3-1-4-8-11)13(16(19)20)12-9-5-2-6-10-15-12/h1,3-4,7-8,15,17-18H,2,5-6,9-10H2/p+1/b13-12+