1-[[3-[(2S)-3-(azepan-1-ium-1-yl)-2-oxidanyl-propoxy]phenyl]methyl]-1,4-diazepan-1-ium-5-one

Systemtic Name: 1-[[3-[(2S)-3-(azepan-1-ium-1-yl)-2-oxidanyl-propoxy]phenyl]methyl]-1,4-diazepan-1-ium-5-one Openeye Name: 1-[[3-[(2S)-3-(azepan-1-ium-1-yl)-2-hydroxy-propoxy]phenyl]methyl]-1,4-diazepan-1-ium-5-one CAS Name: 1-[[3-[(2S)-3-(1-azepan-1-iumyl)-2-hydroxypropoxy]phenyl]methyl]-1,4-diazepan-1-ium-5-one IUPAC Name: 1-[[3-[(2S)-3-(azepan-1-ium-1-yl)-2-hydroxypropoxy]phenyl]methyl]-1,4-diazepan-1-ium-5-one Traditional Name: 1-[3-[(2S)-3-(azepan-1-ium-1-yl)-2-hydroxy-propoxy]benzyl]-1,4-diazepan-1-ium-5-one Formula: C21H35N3O3+2 MolecularWeight: 377.5209

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC[NH+](CC1)CC(COC2=CC=CC(=C2)C[NH+]3CCC(=O)NCC3)O

Isomeric SMILES

C1CCC[NH+](CC1)C[C@@H](COC2=CC=CC(=C2)C[NH+]3CCC(=O)NCC3)O

InChI

InChI=1S/C21H33N3O3/c25-19(16-23-10-3-1-2-4-11-23)17-27-20-7-5-6-18(14-20)15-24-12-8-21(26)22-9-13-24/h5-7,14,19,25H,1-4,8-13,15-17H2,(H,22,26)/p+2/t19-/m0/s1