2-[(3R,4S)-3-[2-(4-ethanoyl-1,4-diazepan-1-ium-1-yl)ethyl]-1-thiophen-2-ylcarbonyl-piperidin-4-yl]ethanoate

Systemtic Name: 2-[(3R,4S)-3-[2-(4-ethanoyl-1,4-diazepan-1-ium-1-yl)ethyl]-1-thiophen-2-ylcarbonyl-piperidin-4-yl]ethanoate Openeye Name: 2-[(3R,4S)-3-[2-(4-acetyl-1,4-diazepan-1-ium-1-yl)ethyl]-1-(thiophene-2-carbonyl)-4-piperidyl]acetate CAS Name: 2-[(3R,4S)-3-[2-(4-acetyl-1,4-diazepan-1-ium-1-yl)ethyl]-1-[oxo(thiophen-2-yl)methyl]-4-piperidinyl]acetate IUPAC Name: 2-[(3R,4S)-3-[2-(4-acetyl-1,4-diazepan-1-ium-1-yl)ethyl]-1-(thiophene-2-carbonyl)piperidin-4-yl]acetate Traditional Name: 2-[(3R,4S)-3-[2-(4-acetyl-1,4-diazepan-1-ium-1-yl)ethyl]-1-(2-thenoyl)-4-piperidyl]acetate Formula: C21H31N3O4S MolecularWeight: 421.55354

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)N1CCC[NH+](CC1)CCC2CN(CCC2CC(=O)[O-])C(=O)C3=CC=CS3

Isomeric SMILES

CC(=O)N1CCC[NH+](CC1)CC[C@H]2CN(CC[C@H]2CC(=O)[O-])C(=O)C3=CC=CS3

InChI

InChI=1S/C21H31N3O4S/c1-16(25)23-8-3-7-22(11-12-23)9-5-18-15-24(10-6-17(18)14-20(26)27)21(28)19-4-2-13-29-19/h2,4,13,17-18H,3,5-12,14-15H2,1H3,(H,26,27)/t17-,18-/m0/s1