2,3,3-trimethyl-3,4-dihydroisoquinolin-2-ium iodide

• ChemBase ID: 121828
• Molecular Formular: C12H16IN
• Molecular Mass: 301.16661
• Monoisotopic Mass: 301.03274752
• SMILES: [N+]1(=Cc2c(CC1(C)C)cccc2)C.[I-]
• Canonical SMILES: C[N+]1=Cc2ccccc2CC1(C)C.[I-]
• InChI: InChI=1S/C12H16N.HI/c1-12(2)8-10-6-4-5-7-11(10)9-13(12)3;/h4-7,9H,8H2,1-3H3;1H/q+1;/p-1
• InChIKey: YJWOAJWTCMABRS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,3-trimethyl-3,4-dihydroisoquinolin-2-ium iodide
• IUPAC Traditional name: 2,3,3-trimethyl-4H-isoquinolin-2-ium iodide
• Synonyms: 2,3,3-trimethyl-3,4-dihydroisoquinolin-2-ium iodide

Database IDs

• PubChem SID: 162216181
• PubChem CID: 15354857

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -0.8573403
• LogD (pH = 7.4): -0.8573403
• Log P: -0.8573403
• Molar Refractivity: 68.074 cm^3
• Polarizability: 21.610588 Å^3
• Polar Surface Area: 3.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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