[5-methoxy-2-[(2S)-2-oxidanyl-3-(4-oxidanylpiperidin-1-ium-1-yl)propoxy]phenyl]methyl-(2-pyrrolidin-1-ylethyl)azanium

Systemtic Name: [5-methoxy-2-[(2S)-2-oxidanyl-3-(4-oxidanylpiperidin-1-ium-1-yl)propoxy]phenyl]methyl-(2-pyrrolidin-1-ylethyl)azanium Openeye Name: [2-[(2S)-2-hydroxy-3-(4-hydroxypiperidin-1-ium-1-yl)propoxy]-5-methoxy-phenyl]methyl-(2-pyrrolidin-1-ylethyl)ammonium CAS Name: [2-[(2S)-2-hydroxy-3-(4-hydroxy-1-piperidin-1-iumyl)propoxy]-5-methoxyphenyl]methyl-[2-(1-pyrrolidinyl)ethyl]ammonium IUPAC Name: [2-[(2S)-2-hydroxy-3-(4-hydroxypiperidin-1-ium-1-yl)propoxy]-5-methoxyphenyl]methyl-(2-pyrrolidin-1-ylethyl)azanium Traditional Name: [2-[(2S)-2-hydroxy-3-(4-hydroxypiperidin-1-ium-1-yl)propoxy]-5-methoxy-benzyl]-(2-pyrrolidinoethyl)ammonium Formula: C22H39N3O4+2 MolecularWeight: 409.56276

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=C(C=C1)OCC(C[NH+]2CCC(CC2)O)O)C[NH2+]CCN3CCCC3

Isomeric SMILES

COC1=CC(=C(C=C1)OC[C@H](C[NH+]2CCC(CC2)O)O)C[NH2+]CCN3CCCC3

InChI

InChI=1S/C22H37N3O4/c1-28-21-4-5-22(18(14-21)15-23-8-13-24-9-2-3-10-24)29-17-20(27)16-25-11-6-19(26)7-12-25/h4-5,14,19-20,23,26-27H,2-3,6-13,15-17H2,1H3/p+2/t20-/m0/s1