[4-[(2S)-3-(azepan-1-ium-1-yl)-2-oxidanyl-propoxy]-3-methoxy-phenyl]methyl-(2-methylsulfanylethyl)azanium

Systemtic Name: [4-[(2S)-3-(azepan-1-ium-1-yl)-2-oxidanyl-propoxy]-3-methoxy-phenyl]methyl-(2-methylsulfanylethyl)azanium Openeye Name: [4-[(2S)-3-(azepan-1-ium-1-yl)-2-hydroxy-propoxy]-3-methoxy-phenyl]methyl-(2-methylsulfanylethyl)ammonium CAS Name: [4-[(2S)-3-(1-azepan-1-iumyl)-2-hydroxypropoxy]-3-methoxyphenyl]methyl-[2-(methylthio)ethyl]ammonium IUPAC Name: [4-[(2S)-3-(azepan-1-ium-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]methyl-(2-methylsulfanylethyl)azanium Traditional Name: [4-[(2S)-3-(azepan-1-ium-1-yl)-2-hydroxy-propoxy]-3-methoxy-benzyl]-[2-(methylthio)ethyl]ammonium Formula: C20H36N2O3S+2 MolecularWeight: 384.57644

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)C[NH2+]CCSC)OCC(C[NH+]2CCCCCC2)O

Isomeric SMILES

COC1=C(C=CC(=C1)C[NH2+]CCSC)OC[C@H](C[NH+]2CCCCCC2)O

InChI

InChI=1S/C20H34N2O3S/c1-24-20-13-17(14-21-9-12-26-2)7-8-19(20)25-16-18(23)15-22-10-5-3-4-6-11-22/h7-8,13,18,21,23H,3-6,9-12,14-16H2,1-2H3/p+2/t18-/m0/s1