ethyl 4-[(3S)-1-(4,5,6,7-tetrahydro-2-benzothiophen-1-ylcarbonyl)piperidin-3-yl]piperazin-4-ium-1-carboxylate

Systemtic Name: ethyl 4-[(3S)-1-(4,5,6,7-tetrahydro-2-benzothiophen-1-ylcarbonyl)piperidin-3-yl]piperazin-4-ium-1-carboxylate Openeye Name: ethyl 4-[(3S)-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-3-piperidyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[(3S)-1-[oxo(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methyl]-3-piperidinyl]-1-piperazin-4-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-[(3S)-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-3-yl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[(3S)-1-(4,5,6,7-tetrahydroisobenzothiophene-1-carbonyl)-3-piperidyl]piperazin-4-ium-1-carboxylic acid ethyl ester Formula: C21H32N3O3S+ MolecularWeight: 406.56208

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CC[NH+](CC1)C2CCCN(C2)C(=O)C3=C4CCCCC4=CS3

Isomeric SMILES

CCOC(=O)N1CC[NH+](CC1)[C@H]2CCCN(C2)C(=O)C3=C4CCCCC4=CS3

InChI

InChI=1S/C21H31N3O3S/c1-2-27-21(26)23-12-10-22(11-13-23)17-7-5-9-24(14-17)20(25)19-18-8-4-3-6-16(18)15-28-19/h15,17H,2-14H2,1H3/p+1/t17-/m0/s1