ethyl 4-[8-(azepan-1-ium-1-ylmethyl)-2-methyl-7-oxidanyl-4-oxidanylidene-chromen-3-yl]oxybenzoate

Systemtic Name: ethyl 4-[8-(azepan-1-ium-1-ylmethyl)-2-methyl-7-oxidanyl-4-oxidanylidene-chromen-3-yl]oxybenzoate Openeye Name: ethyl 4-[8-(azepan-1-ium-1-ylmethyl)-7-hydroxy-2-methyl-4-oxo-chromen-3-yl]oxybenzoate CAS Name: 4-[[8-(1-azepan-1-iumylmethyl)-7-hydroxy-2-methyl-4-oxo-1-benzopyran-3-yl]oxy]benzoic acid ethyl ester IUPAC Name: ethyl 4-[8-(azepan-1-ium-1-ylmethyl)-7-hydroxy-2-methyl-4-oxochromen-3-yl]oxybenzoate Traditional Name: 4-[8-(azepan-1-ium-1-ylmethyl)-7-hydroxy-4-keto-2-methyl-chromen-3-yl]oxybenzoic acid ethyl ester Formula: C26H30NO6+ MolecularWeight: 452.5195

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)OC2=C(OC3=C(C2=O)C=CC(=C3C[NH+]4CCCCCC4)O)C

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)OC2=C(OC3=C(C2=O)C=CC(=C3C[NH+]4CCCCCC4)O)C

InChI

InChI=1S/C26H29NO6/c1-3-31-26(30)18-8-10-19(11-9-18)33-24-17(2)32-25-20(23(24)29)12-13-22(28)21(25)16-27-14-6-4-5-7-15-27/h8-13,28H,3-7,14-16H2,1-2H3/p+1