(2R,3R,4R,5R)-2-(3,4-dimethoxyphenyl)-3,4-dihydroxy-1,1,5-trimethylpyrrolidin-1-ium iodide

• ChemBase ID: 207492
• Molecular Formular: C15H24INO4
• Molecular Mass: 409.25983
• Monoisotopic Mass: 409.07500625
• SMILES: [N+]1([C@@H]([C@H]([C@@H]([C@H]1C)O)O)c1cc(c(cc1)OC)OC)(C)C.[I-]
• Canonical SMILES: COc1cc(ccc1OC)[C@@H]1[C@@H](O)[C@@H]([C@H]([N+]1(C)C)C)O.[I-]
• InChI: InChI=1S/C15H24NO4.HI/c1-9-14(17)15(18)13(16(9,2)3)10-6-7-11(19-4)12(8-10)20-5;/h6-9,13-15,17-18H,1-5H3;1H/q+1;/p-1/t9-,13-,14-,15-;/m1./s1
• InChIKey: DAHKPARDGAIGCV-BQICIADNSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263402
• PubChem CID: 52994024

CALCULATED PROPERTIES

• Acid pKa: 11.778049
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.518885
• LogD (pH = 7.4): -3.5185442
• Log P: -3.5188892
• Molar Refractivity: 87.4857 cm^3
• Polarizability: 30.23217 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: I-
• Classification: Derivatives & analogs of Natural Compounds