ethyl 4-(phenylmethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-1-ium-4-carboxylate

Systemtic Name: ethyl 4-(phenylmethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-1-ium-4-carboxylate Openeye Name: ethyl 4-benzyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-1-ium-4-carboxylate CAS Name: 4-(phenylmethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-benzyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-1-ium-4-carboxylate Traditional Name: 4-benzyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-1-ium-4-carboxylic acid ethyl ester Formula: C23H31N2O2S+ MolecularWeight: 399.56944

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1(CC[NH+](CC1)CC2=NC3=C(S2)CCCC3)CC4=CC=CC=C4

Isomeric SMILES

CCOC(=O)C1(CC[NH+](CC1)CC2=NC3=C(S2)CCCC3)CC4=CC=CC=C4

InChI

InChI=1S/C23H30N2O2S/c1-2-27-22(26)23(16-18-8-4-3-5-9-18)12-14-25(15-13-23)17-21-24-19-10-6-7-11-20(19)28-21/h3-5,8-9H,2,6-7,10-17H2,1H3/p+1