[(2S)-5-(azepan-1-ium-1-yl)-1-oxidanyl-pent-3-yn-2-yl]-(phenylmethyl)azanium

Systemtic Name: [(2S)-5-(azepan-1-ium-1-yl)-1-oxidanyl-pent-3-yn-2-yl]-(phenylmethyl)azanium Openeye Name: [(1S)-4-(azepan-1-ium-1-yl)-1-(hydroxymethyl)but-2-ynyl]-benzyl-ammonium CAS Name: [(2S)-5-(1-azepan-1-iumyl)-1-hydroxypent-3-yn-2-yl]-(phenylmethyl)ammonium IUPAC Name: [(2S)-5-(azepan-1-ium-1-yl)-1-hydroxypent-3-yn-2-yl]-benzylazanium Traditional Name: [(1S)-4-(azepan-1-ium-1-yl)-1-methylol-but-2-ynyl]-benzyl-ammonium Formula: C18H28N2O+2 MolecularWeight: 288.42772

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC[NH+](CC1)CC#CC(CO)[NH2+]CC2=CC=CC=C2

Isomeric SMILES

C1CCC[NH+](CC1)CC#C[C@@H](CO)[NH2+]CC2=CC=CC=C2

InChI

InChI=1S/C18H26N2O/c21-16-18(19-15-17-9-4-3-5-10-17)11-8-14-20-12-6-1-2-7-13-20/h3-5,9-10,18-19,21H,1-2,6-7,12-16H2/p+2/t18-/m0/s1