1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid hydrate hydrochloride

Systemtic Name: 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid hydrate hydrochloride Openeye Name: 1-[4,4-bis(3-methyl-2-thienyl)but-3-enyl]piperidine-3-carboxylic acid hydrate hydrochloride CAS Name: 1-[4,4-bis(3-methyl-2-thiophenyl)but-3-enyl]-3-piperidinecarboxylic acid hydrate hydrochloride IUPAC Name: 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid hydrate hydrochloride Traditional Name: 1-[4,4-bis(3-methyl-2-thienyl)but-3-enyl]nipecotic acid hydrate hydrochloride Formula: C20H28ClNO3S2 MolecularWeight: 430.02422

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC=C1)C(=CCCN2CCCC(C2)C(=O)O)C3=C(C=CS3)C.O.Cl

Isomeric SMILES

CC1=C(SC=C1)C(=CCCN2CCCC(C2)C(=O)O)C3=C(C=CS3)C.O.Cl

InChI

InChI=1S/C20H25NO2S2.ClH.H2O/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23;;/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23);1H;1H2