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

Systemtic Name: [4-[(2S)-3-(azocan-1-ium-1-yl)-2-oxidanyl-propoxy]-3-methoxy-phenyl]methyl-phenethyl-azanium Openeye Name: [4-[(2S)-3-(azocan-1-ium-1-yl)-2-hydroxy-propoxy]-3-methoxy-phenyl]methyl-phenethyl-ammonium CAS Name: [4-[(2S)-3-(1-azocan-1-iumyl)-2-hydroxypropoxy]-3-methoxyphenyl]methyl-phenethylammonium IUPAC Name: [4-[(2S)-3-(azocan-1-ium-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]methyl-phenethylazanium Traditional Name: [4-[(2S)-3-(azocan-1-ium-1-yl)-2-hydroxy-propoxy]-3-methoxy-benzyl]-phenethyl-ammonium Formula: C26H40N2O3+2 MolecularWeight: 428.6074

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)C[NH2+]CCC2=CC=CC=C2)OCC(C[NH+]3CCCCCCC3)O

Isomeric SMILES

COC1=C(C=CC(=C1)C[NH2+]CCC2=CC=CC=C2)OC[C@H](C[NH+]3CCCCCCC3)O

InChI

InChI=1S/C26H38N2O3/c1-30-26-18-23(19-27-15-14-22-10-6-5-7-11-22)12-13-25(26)31-21-24(29)20-28-16-8-3-2-4-9-17-28/h5-7,10-13,18,24,27,29H,2-4,8-9,14-17,19-21H2,1H3/p+2/t24-/m0/s1