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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CCOC(=O)[C@@]1(CCC[NH+](C1)C2CSCCSC2)CC3=CC(=CC=C3)OC

InChI

InChI=1S/C21H31NO3S2/c1-3-25-20(23)21(13-17-6-4-7-19(12-17)24-2)8-5-9-22(16-21)18-14-26-10-11-27-15-18/h4,6-7,12,18H,3,5,8-11,13-16H2,1-2H3/p+1/t21-/m0/s1