ethyl 4-[(3S)-1-(3-chloranylthiophen-2-yl)carbonylpiperidin-3-yl]piperazin-4-ium-1-carboxylate

Systemtic Name: ethyl 4-[(3S)-1-(3-chloranylthiophen-2-yl)carbonylpiperidin-3-yl]piperazin-4-ium-1-carboxylate Openeye Name: ethyl 4-[(3S)-1-(3-chlorothiophene-2-carbonyl)-3-piperidyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[(3S)-1-[(3-chloro-2-thiophenyl)-oxomethyl]-3-piperidinyl]-1-piperazin-4-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-[(3S)-1-(3-chlorothiophene-2-carbonyl)piperidin-3-yl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[(3S)-1-(3-chlorothiophene-2-carbonyl)-3-piperidyl]piperazin-4-ium-1-carboxylic acid ethyl ester Formula: C17H25ClN3O3S+ MolecularWeight: 386.9167

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H24ClN3O3S/c1-2-24-17(23)20-9-7-19(8-10-20)13-4-3-6-21(12-13)16(22)15-14(18)5-11-25-15/h5,11,13H,2-4,6-10,12H2,1H3/p+1/t13-/m0/s1