[1-[3-(5,6-dimethoxynaphthalen-1-yl)-2-oxidanyl-propyl]azepan-3-yl]methyl 4-methylbenzenesulfonate

Systemtic Name: [1-[3-(5,6-dimethoxynaphthalen-1-yl)-2-oxidanyl-propyl]azepan-3-yl]methyl 4-methylbenzenesulfonate Openeye Name: [1-[3-(5,6-dimethoxy-1-naphthyl)-2-hydroxy-propyl]azepan-3-yl]methyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [1-[3-(5,6-dimethoxy-1-naphthalenyl)-2-hydroxypropyl]-3-azepanyl]methyl ester IUPAC Name: [1-[3-(5,6-dimethoxynaphthalen-1-yl)-2-hydroxypropyl]azepan-3-yl]methyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [1-[3-(5,6-dimethoxy-1-naphthyl)-2-hydroxy-propyl]azepan-3-yl]methyl ester Formula: C29H37NO6S MolecularWeight: 527.67218

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCC2CCCCN(C2)CC(CC3=CC=CC4=C3C=CC(=C4OC)OC)O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCC2CCCCN(C2)CC(CC3=CC=CC4=C3C=CC(=C4OC)OC)O

InChI

InChI=1S/C29H37NO6S/c1-21-10-12-25(13-11-21)37(32,33)36-20-22-7-4-5-16-30(18-22)19-24(31)17-23-8-6-9-27-26(23)14-15-28(34-2)29(27)35-3/h6,8-15,22,24,31H,4-5,7,16-20H2,1-3H3