ethyl 1-(1,4-dithiepan-6-yl)-4-[(3-methoxyphenyl)methyl]piperidin-1-ium-4-carboxylate

Systemtic Name: ethyl 1-(1,4-dithiepan-6-yl)-4-[(3-methoxyphenyl)methyl]piperidin-1-ium-4-carboxylate Openeye Name: ethyl 1-(1,4-dithiepan-6-yl)-4-[(3-methoxyphenyl)methyl]piperidin-1-ium-4-carboxylate CAS Name: 1-(1,4-dithiepan-6-yl)-4-[(3-methoxyphenyl)methyl]-4-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 1-(1,4-dithiepan-6-yl)-4-[(3-methoxyphenyl)methyl]piperidin-1-ium-4-carboxylate Traditional Name: 1-(1,4-dithiepan-6-yl)-4-m-anisyl-piperidin-1-ium-4-carboxylic acid ethyl ester Formula: C21H32NO3S2+ MolecularWeight: 410.61368

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1(CC[NH+](CC1)C2CSCCSC2)CC3=CC(=CC=C3)OC

Isomeric SMILES

CCOC(=O)C1(CC[NH+](CC1)C2CSCCSC2)CC3=CC(=CC=C3)OC

InChI

InChI=1S/C21H31NO3S2/c1-3-25-20(23)21(14-17-5-4-6-19(13-17)24-2)7-9-22(10-8-21)18-15-26-11-12-27-16-18/h4-6,13,18H,3,7-12,14-16H2,1-2H3/p+1