5-[2-(azepan-1-yl)-2-oxidanylidene-ethoxy]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)pyran-4-one

Systemtic Name: 5-[2-(azepan-1-yl)-2-oxidanylidene-ethoxy]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)pyran-4-one Openeye Name: 5-[2-(azepan-1-yl)-2-oxo-ethoxy]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)pyran-4-one CAS Name: 5-[2-(1-azepanyl)-2-oxoethoxy]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-4-pyranone IUPAC Name: 5-[2-(azepan-1-yl)-2-oxoethoxy]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)pyran-4-one Traditional Name: 5-[2-(azepan-1-yl)-2-keto-ethoxy]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)pyran-4-one Formula: C23H29N2O4+ MolecularWeight: 397.48736

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C(=O)COC2=COC(=CC2=O)C[NH+]3CCC4=CC=CC=C4C3

Isomeric SMILES

C1CCCN(CC1)C(=O)COC2=COC(=CC2=O)C[NH+]3CCC4=CC=CC=C4C3

InChI

InChI=1S/C23H28N2O4/c26-21-13-20(15-24-12-9-18-7-3-4-8-19(18)14-24)28-16-22(21)29-17-23(27)25-10-5-1-2-6-11-25/h3-4,7-8,13,16H,1-2,5-6,9-12,14-15,17H2/p+1