[(2S)-3-[4-(azepan-1-ium-1-ylmethyl)phenoxy]-2-oxidanyl-propyl]-methyl-(phenylmethyl)azanium

Systemtic Name: [(2S)-3-[4-(azepan-1-ium-1-ylmethyl)phenoxy]-2-oxidanyl-propyl]-methyl-(phenylmethyl)azanium Openeye Name: [(2S)-3-[4-(azepan-1-ium-1-ylmethyl)phenoxy]-2-hydroxy-propyl]-benzyl-methyl-ammonium CAS Name: [(2S)-3-[4-(1-azepan-1-iumylmethyl)phenoxy]-2-hydroxypropyl]-methyl-(phenylmethyl)ammonium IUPAC Name: [(2S)-3-[4-(azepan-1-ium-1-ylmethyl)phenoxy]-2-hydroxypropyl]-benzyl-methylazanium Traditional Name: [(2S)-3-[4-(azepan-1-ium-1-ylmethyl)phenoxy]-2-hydroxy-propyl]-benzyl-methyl-ammonium Formula: C24H36N2O2+2 MolecularWeight: 384.55484

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+](CC1=CC=CC=C1)CC(COC2=CC=C(C=C2)C[NH+]3CCCCCC3)O

Isomeric SMILES

C[NH+](CC1=CC=CC=C1)C[C@@H](COC2=CC=C(C=C2)C[NH+]3CCCCCC3)O

InChI

InChI=1S/C24H34N2O2/c1-25(17-21-9-5-4-6-10-21)19-23(27)20-28-24-13-11-22(12-14-24)18-26-15-7-2-3-8-16-26/h4-6,9-14,23,27H,2-3,7-8,15-20H2,1H3/p+2/t23-/m0/s1