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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCOC(=O)C1=CC=C(C=C1)OC2=COC3=C(C2=O)C=CC(=C3C[NH+]4CCCCCC4)O

Isomeric SMILES

CCCOC(=O)C1=CC=C(C=C1)OC2=COC3=C(C2=O)C=CC(=C3C[NH+]4CCCCCC4)O

InChI

InChI=1S/C26H29NO6/c1-2-15-31-26(30)18-7-9-19(10-8-18)33-23-17-32-25-20(24(23)29)11-12-22(28)21(25)16-27-13-5-3-4-6-14-27/h7-12,17,28H,2-6,13-16H2,1H3/p+1