(2S,3R,4R)-2-(3,4-dimethoxyphenyl)-1-ethyl-3,4-dihydroxy-1,5-dimethylpyrrolidin-1-ium iodide

• ChemBase ID: 191575
• Molecular Formular: C16H26INO4
• Molecular Mass: 423.28641
• Monoisotopic Mass: 423.09065632
• SMILES: [N+]1([C@H]([C@H]([C@@H](C1C)O)O)c1cc(c(cc1)OC)OC)(CC)C.[I-]
• Canonical SMILES: COc1cc(ccc1OC)[C@H]1[C@@H](O)[C@@H](C([N+]1(C)CC)C)O.[I-]
• InChI: InChI=1S/C16H26NO4.HI/c1-6-17(3)10(2)15(18)16(19)14(17)11-7-8-12(20-4)13(9-11)21-5;/h7-10,14-16,18-19H,6H2,1-5H3;1H/q+1;/p-1/t10?,14-,15+,16+,17?;/m0./s1
• InChIKey: QZUHJFFZHFCNEW-NTAXUBNSSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4R)-2-(3,4-dimethoxyphenyl)-1-ethyl-3,4-dihydroxy-1,5-dimethylpyrrolidin-1-ium iodide
• IUPAC Traditional name: (2S,3R,4R)-2-(3,4-dimethoxyphenyl)-1-ethyl-3,4-dihydroxy-1,5-dimethylpyrrolidin-1-ium iodide

Database IDs

• PubChem SID: 164247485
• PubChem CID: 44655890

CALCULATED PROPERTIES

• Acid pKa: 11.777666
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.162077
• LogD (pH = 7.4): -3.1617358
• Log P: -3.1620812
• Molar Refractivity: 92.2343 cm^3
• Polarizability: 32.069366 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: I-
• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds