(2-oxidanylidene-2-phenothiazin-10-yl-ethyl) 4-(azepan-1-yl)-3-nitro-benzoate

Systemtic Name: (2-oxidanylidene-2-phenothiazin-10-yl-ethyl) 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: (2-oxo-2-phenothiazin-10-yl-ethyl) 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid [2-oxo-2-(10-phenothiazinyl)ethyl] ester IUPAC Name: (2-oxo-2-phenothiazin-10-ylethyl) 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid (2-keto-2-phenothiazin-10-yl-ethyl) ester Formula: C27H25N3O5S MolecularWeight: 503.5695

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C2=C(C=C(C=C2)C(=O)OCC(=O)N3C4=CC=CC=C4SC5=CC=CC=C53)[N+](=O)[O-]

Isomeric SMILES

C1CCCN(CC1)C2=C(C=C(C=C2)C(=O)OCC(=O)N3C4=CC=CC=C4SC5=CC=CC=C53)[N+](=O)[O-]

InChI

InChI=1S/C27H25N3O5S/c31-26(29-21-9-3-5-11-24(21)36-25-12-6-4-10-22(25)29)18-35-27(32)19-13-14-20(23(17-19)30(33)34)28-15-7-1-2-8-16-28/h3-6,9-14,17H,1-2,7-8,15-16,18H2