[1-(morpholin-4-ium-4-ylmethyl)naphthalen-2-yl] 4-(azepan-1-yl)-3-nitro-benzoate

Systemtic Name: [1-(morpholin-4-ium-4-ylmethyl)naphthalen-2-yl] 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: [1-(morpholin-4-ium-4-ylmethyl)-2-naphthyl] 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid [1-(4-morpholin-4-iumylmethyl)-2-naphthalenyl] ester IUPAC Name: [1-(morpholin-4-ium-4-ylmethyl)naphthalen-2-yl] 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid [1-(morpholin-4-ium-4-ylmethyl)-2-naphthyl] ester Formula: C28H32N3O5+ MolecularWeight: 490.57078

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C2=C(C=C(C=C2)C(=O)OC3=C(C4=CC=CC=C4C=C3)C[NH+]5CCOCC5)[N+](=O)[O-]

Isomeric SMILES

C1CCCN(CC1)C2=C(C=C(C=C2)C(=O)OC3=C(C4=CC=CC=C4C=C3)C[NH+]5CCOCC5)[N+](=O)[O-]

InChI

InChI=1S/C28H31N3O5/c32-28(22-9-11-25(26(19-22)31(33)34)30-13-5-1-2-6-14-30)36-27-12-10-21-7-3-4-8-23(21)24(27)20-29-15-17-35-18-16-29/h3-4,7-12,19H,1-2,5-6,13-18,20H2/p+1