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

Systemtic Name: [3-[(2R)-3-(azocan-1-ium-1-yl)-2-oxidanyl-propoxy]-4-methoxy-phenyl]methyl-(2-methylsulfanylethyl)azanium Openeye Name: [3-[(2R)-3-(azocan-1-ium-1-yl)-2-hydroxy-propoxy]-4-methoxy-phenyl]methyl-(2-methylsulfanylethyl)ammonium CAS Name: [3-[(2R)-3-(1-azocan-1-iumyl)-2-hydroxypropoxy]-4-methoxyphenyl]methyl-[2-(methylthio)ethyl]ammonium IUPAC Name: [3-[(2R)-3-(azocan-1-ium-1-yl)-2-hydroxypropoxy]-4-methoxyphenyl]methyl-(2-methylsulfanylethyl)azanium Traditional Name: [3-[(2R)-3-(azocan-1-ium-1-yl)-2-hydroxy-propoxy]-4-methoxy-benzyl]-[2-(methylthio)ethyl]ammonium Formula: C21H38N2O3S+2 MolecularWeight: 398.60302

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C[NH2+]CCSC)OCC(C[NH+]2CCCCCCC2)O

Isomeric SMILES

COC1=C(C=C(C=C1)C[NH2+]CCSC)OC[C@@H](C[NH+]2CCCCCCC2)O

InChI

InChI=1S/C21H36N2O3S/c1-25-20-9-8-18(15-22-10-13-27-2)14-21(20)26-17-19(24)16-23-11-6-4-3-5-7-12-23/h8-9,14,19,22,24H,3-7,10-13,15-17H2,1-2H3/p+2/t19-/m1/s1