8-(azepan-1-ium-1-ylmethyl)-6-ethyl-2-methyl-3-(1-methylbenzimidazol-2-yl)-4-oxidanylidene-chromen-7-olate

Systemtic Name: 8-(azepan-1-ium-1-ylmethyl)-6-ethyl-2-methyl-3-(1-methylbenzimidazol-2-yl)-4-oxidanylidene-chromen-7-olate Openeye Name: 8-(azepan-1-ium-1-ylmethyl)-6-ethyl-2-methyl-3-(1-methylbenzimidazol-2-yl)-4-oxo-chromen-7-olate CAS Name: 8-(1-azepan-1-iumylmethyl)-6-ethyl-2-methyl-3-(1-methyl-2-benzimidazolyl)-4-oxo-1-benzopyran-7-olate IUPAC Name: 8-(azepan-1-ium-1-ylmethyl)-6-ethyl-2-methyl-3-(1-methylbenzimidazol-2-yl)-4-oxochromen-7-olate Traditional Name: 8-(azepan-1-ium-1-ylmethyl)-6-ethyl-4-keto-2-methyl-3-(1-methylbenzimidazol-2-yl)chromen-7-olate Formula: C27H31N3O3 MolecularWeight: 445.55334

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C(=C2C(=C1)C(=O)C(=C(O2)C)C3=NC4=CC=CC=C4N3C)C[NH+]5CCCCCC5)[O-]

Isomeric SMILES

CCC1=C(C(=C2C(=C1)C(=O)C(=C(O2)C)C3=NC4=CC=CC=C4N3C)C[NH+]5CCCCCC5)[O-]

InChI

InChI=1S/C27H31N3O3/c1-4-18-15-19-25(32)23(27-28-21-11-7-8-12-22(21)29(27)3)17(2)33-26(19)20(24(18)31)16-30-13-9-5-6-10-14-30/h7-8,11-12,15,31H,4-6,9-10,13-14,16H2,1-3H3