(1S)-2-(2-hydroxypropyl)-6,7-dimethoxy-1,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium iodide

• ChemBase ID: 185224
• Molecular Formular: C16H26INO3
• Molecular Mass: 407.28701
• Monoisotopic Mass: 407.0957417
• SMILES: [N+]1([C@H](c2c(cc(c(c2)OC)OC)CC1)C)(CC(O)C)C.[I-]
• Canonical SMILES: COc1cc2c(cc1OC)CC[N+]([C@H]2C)(C)CC(O)C.[I-]
• InChI: InChI=1S/C16H26NO3.HI/c1-11(18)10-17(3)7-6-13-8-15(19-4)16(20-5)9-14(13)12(17)2;/h8-9,11-12,18H,6-7,10H2,1-5H3;1H/q+1;/p-1/t11?,12-,17?;/m0./s1
• InChIKey: BBAAQDMNYAMCBI-KJXNBJCMSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-2-(2-hydroxypropyl)-6,7-dimethoxy-1,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium iodide
• IUPAC Traditional name: (1S)-2-(2-hydroxypropyl)-6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium iodide

Database IDs

• PubChem SID: 164241134
• PubChem CID: 44656405

CALCULATED PROPERTIES

• Acid pKa: 13.839055
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3801
• LogD (pH = 7.4): -2.380097
• Log P: -2.3801
• Molar Refractivity: 91.8802 cm^3
• Polarizability: 31.358252 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: I-
• Description: Stereoisomers (7:5)
• Classification: Rare Derivatives of Natural Compounds