ethyl 4-[(3S)-1-[2-(5-ethanoylthiophen-3-yl)ethanoyl]piperidin-3-yl]piperazin-4-ium-1-carboxylate

Systemtic Name: ethyl 4-[(3S)-1-[2-(5-ethanoylthiophen-3-yl)ethanoyl]piperidin-3-yl]piperazin-4-ium-1-carboxylate Openeye Name: ethyl 4-[(3S)-1-[2-(5-acetyl-3-thienyl)acetyl]-3-piperidyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[(3S)-1-[2-(5-acetyl-3-thiophenyl)-1-oxoethyl]-3-piperidinyl]-1-piperazin-4-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-[(3S)-1-[2-(5-acetylthiophen-3-yl)acetyl]piperidin-3-yl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[(3S)-1-[2-(5-acetyl-3-thienyl)acetyl]-3-piperidyl]piperazin-4-ium-1-carboxylic acid ethyl ester Formula: C20H30N3O4S+ MolecularWeight: 408.5349

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CC[NH+](CC1)C2CCCN(C2)C(=O)CC3=CSC(=C3)C(=O)C

Isomeric SMILES

CCOC(=O)N1CC[NH+](CC1)[C@H]2CCCN(C2)C(=O)CC3=CSC(=C3)C(=O)C

InChI

InChI=1S/C20H29N3O4S/c1-3-27-20(26)22-9-7-21(8-10-22)17-5-4-6-23(13-17)19(25)12-16-11-18(15(2)24)28-14-16/h11,14,17H,3-10,12-13H2,1-2H3/p+1/t17-/m0/s1