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

Systemtic Name: ethyl 4-[(4-chlorophenyl)methyl]-1-(1,4-dithiepan-6-yl)piperidin-1-ium-4-carboxylate Openeye Name: ethyl 4-[(4-chlorophenyl)methyl]-1-(1,4-dithiepan-6-yl)piperidin-1-ium-4-carboxylate CAS Name: 4-[(4-chlorophenyl)methyl]-1-(1,4-dithiepan-6-yl)-4-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-[(4-chlorophenyl)methyl]-1-(1,4-dithiepan-6-yl)piperidin-1-ium-4-carboxylate Traditional Name: 4-(4-chlorobenzyl)-1-(1,4-dithiepan-6-yl)piperidin-1-ium-4-carboxylic acid ethyl ester Formula: C20H29ClNO2S2+ MolecularWeight: 415.03276

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H28ClNO2S2/c1-2-24-19(23)20(13-16-3-5-17(21)6-4-16)7-9-22(10-8-20)18-14-25-11-12-26-15-18/h3-6,18H,2,7-15H2,1H3/p+1