(5S)-5-[4-(diphenylmethyl)piperazin-1-ium-1-yl]-1-prop-2-ynyl-azepan-2-one

Systemtic Name: (5S)-5-[4-(diphenylmethyl)piperazin-1-ium-1-yl]-1-prop-2-ynyl-azepan-2-one Openeye Name: (5S)-5-(4-benzhydrylpiperazin-1-ium-1-yl)-1-prop-2-ynyl-azepan-2-one CAS Name: (5S)-5-[4-(diphenylmethyl)-1-piperazin-1-iumyl]-1-prop-2-ynyl-2-azepanone IUPAC Name: (5S)-5-(4-benzhydrylpiperazin-1-ium-1-yl)-1-prop-2-ynylazepan-2-one Traditional Name: (5S)-5-(4-benzhydrylpiperazin-1-ium-1-yl)-1-propargyl-azepan-2-one Formula: C26H32N3O+ MolecularWeight: 402.55178

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Descriptors Computed from Structure

Canonical SMILES:

C#CCN1CCC(CCC1=O)[NH+]2CCN(CC2)C(C3=CC=CC=C3)C4=CC=CC=C4

Isomeric SMILES

C#CCN1CC[C@H](CCC1=O)[NH+]2CCN(CC2)C(C3=CC=CC=C3)C4=CC=CC=C4

InChI

InChI=1S/C26H31N3O/c1-2-16-28-17-15-24(13-14-25(28)30)27-18-20-29(21-19-27)26(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h1,3-12,24,26H,13-21H2/p+1/t24-/m0/s1