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

Systemtic Name: (3R)-3-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]-4-[(3-phenoxyphenyl)methyl]piperazin-4-ium-2-one Openeye Name: (3R)-3-[2-(azepan-1-yl)-2-oxo-ethyl]-4-[(3-phenoxyphenyl)methyl]piperazin-4-ium-2-one CAS Name: (3R)-3-[2-(1-azepanyl)-2-oxoethyl]-4-[(3-phenoxyphenyl)methyl]-2-piperazin-4-iumone IUPAC Name: (3R)-3-[2-(azepan-1-yl)-2-oxoethyl]-4-[(3-phenoxyphenyl)methyl]piperazin-4-ium-2-one Traditional Name: (3R)-3-[2-(azepan-1-yl)-2-keto-ethyl]-4-(3-phenoxybenzyl)piperazin-4-ium-2-one Formula: C25H32N3O3+ MolecularWeight: 422.53988

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C(=O)CC2C(=O)NCC[NH+]2CC3=CC(=CC=C3)OC4=CC=CC=C4

Isomeric SMILES

C1CCCN(CC1)C(=O)C[C@@H]2C(=O)NCC[NH+]2CC3=CC(=CC=C3)OC4=CC=CC=C4

InChI

InChI=1S/C25H31N3O3/c29-24(27-14-6-1-2-7-15-27)18-23-25(30)26-13-16-28(23)19-20-9-8-12-22(17-20)31-21-10-4-3-5-11-21/h3-5,8-12,17,23H,1-2,6-7,13-16,18-19H2,(H,26,30)/p+1/t23-/m1/s1