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

Systemtic Name: (3S)-3-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]-4-[(4-phenylphenyl)methyl]piperazin-4-ium-2-one Openeye Name: (3S)-3-[2-(azepan-1-yl)-2-oxo-ethyl]-4-[(4-phenylphenyl)methyl]piperazin-4-ium-2-one CAS Name: (3S)-3-[2-(1-azepanyl)-2-oxoethyl]-4-[(4-phenylphenyl)methyl]-2-piperazin-4-iumone IUPAC Name: (3S)-3-[2-(azepan-1-yl)-2-oxoethyl]-4-[(4-phenylphenyl)methyl]piperazin-4-ium-2-one Traditional Name: (3S)-3-[2-(azepan-1-yl)-2-keto-ethyl]-4-(4-phenylbenzyl)piperazin-4-ium-2-one Formula: C25H32N3O2+ MolecularWeight: 406.54048

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H31N3O2/c29-24(27-15-6-1-2-7-16-27)18-23-25(30)26-14-17-28(23)19-20-10-12-22(13-11-20)21-8-4-3-5-9-21/h3-5,8-13,23H,1-2,6-7,14-19H2,(H,26,30)/p+1/t23-/m0/s1