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

Systemtic Name: [4-[(2S)-3-(azocan-1-ium-1-yl)-2-oxidanyl-propoxy]-3-methoxy-phenyl]methyl-bis(2-hydroxyethyl)azanium Openeye Name: [4-[(2S)-3-(azocan-1-ium-1-yl)-2-hydroxy-propoxy]-3-methoxy-phenyl]methyl-bis(2-hydroxyethyl)ammonium CAS Name: [4-[(2S)-3-(1-azocan-1-iumyl)-2-hydroxypropoxy]-3-methoxyphenyl]methyl-bis(2-hydroxyethyl)ammonium IUPAC Name: [4-[(2S)-3-(azocan-1-ium-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]methyl-bis(2-hydroxyethyl)azanium Traditional Name: [4-[(2S)-3-(azocan-1-ium-1-yl)-2-hydroxy-propoxy]-3-methoxy-benzyl]-bis(2-hydroxyethyl)ammonium Formula: C22H40N2O5+2 MolecularWeight: 412.5634

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)C[NH+](CCO)CCO)OCC(C[NH+]2CCCCCCC2)O

Isomeric SMILES

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

InChI

InChI=1S/C22H38N2O5/c1-28-22-15-19(16-24(11-13-25)12-14-26)7-8-21(22)29-18-20(27)17-23-9-5-3-2-4-6-10-23/h7-8,15,20,25-27H,2-6,9-14,16-18H2,1H3/p+2/t20-/m0/s1