(3R)-3-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]-4-[(2-ethoxyphenyl)methyl]piperazin-4-ium-2-one

Systemtic Name: (3R)-3-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]-4-[(2-ethoxyphenyl)methyl]piperazin-4-ium-2-one Openeye Name: (3R)-3-[2-(azepan-1-yl)-2-oxo-ethyl]-4-[(2-ethoxyphenyl)methyl]piperazin-4-ium-2-one CAS Name: (3R)-3-[2-(1-azepanyl)-2-oxoethyl]-4-[(2-ethoxyphenyl)methyl]-2-piperazin-4-iumone IUPAC Name: (3R)-3-[2-(azepan-1-yl)-2-oxoethyl]-4-[(2-ethoxyphenyl)methyl]piperazin-4-ium-2-one Traditional Name: (3R)-3-[2-(azepan-1-yl)-2-keto-ethyl]-4-(2-ethoxybenzyl)piperazin-4-ium-2-one Formula: C21H32N3O3+ MolecularWeight: 374.49708

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=CC=C1C[NH+]2CCNC(=O)C2CC(=O)N3CCCCCC3

Isomeric SMILES

CCOC1=CC=CC=C1C[NH+]2CCNC(=O)[C@H]2CC(=O)N3CCCCCC3

InChI

InChI=1S/C21H31N3O3/c1-2-27-19-10-6-5-9-17(19)16-24-14-11-22-21(26)18(24)15-20(25)23-12-7-3-4-8-13-23/h5-6,9-10,18H,2-4,7-8,11-16H2,1H3,(H,22,26)/p+1/t18-/m1/s1