2,3-dimethylisoquinolin-2-ium chloride

C11H12ClN — CID 44890141

IUPAC2,3-dimethylisoquinolin-2-ium chloride
SMILESCc1cc2ccccc2c[n+]1C.[Cl-]
InChIInChI=1S/C11H12N.ClH/c1-9-7-10-5-3-4-6-11(10)8-12(9)2;/h3-8H,1-2H3;1H/q+1;/p-1
InChIKeyAXEPWBVTWIZWHC-UHFFFAOYSA-M
MW193.68 g/mol
LogP-1.02
Rot. Bonds

About 2,3-dimethylisoquinolin-2-ium chloride

2,3-dimethylisoquinolin-2-ium chloride (PubChem CID 44890141) has the molecular formula C11H12ClN and a molecular weight of 193.68 g/mol. Its IUPAC name is 2,3-dimethylisoquinolin-2-ium chloride.

Molecular Properties

Compound Name2,3-dimethylisoquinolin-2-ium chloride
PubChem CID44890141
Molecular FormulaC11H12ClN
Molecular Weight193.68 g/mol
Exact Mass193.07
IUPAC Name2,3-dimethylisoquinolin-2-ium chloride
SMILESCc1cc2ccccc2c[n+]1C.[Cl-]
InChIInChI=1S/C11H12N.ClH/c1-9-7-10-5-3-4-6-11(10)8-12(9)2;/h3-8H,1-2H3;1H/q+1;/p-1
InChIKeyAXEPWBVTWIZWHC-UHFFFAOYSA-M
XLogP-1.02
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.68
LogP ≤ 5-1.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-chloro-2-methylisoquinolin-2-ium
CID 5188840
3-ethenyl-2-methylbenzo[g]isoquinolin-2-ium
CID 102026443
2-cyclohexyl-3-methylisoquinolin-2-ium
CID 53315745
3-methyl-2-(2-phenylethyl)isoquinolin-2-ium
CID 3847656
2-methylnaphthalene chloride
CID 21193556
3-(3-methylisoquinolin-2-ium-2-yl)propan-1-ol bromide
CID 90481797
2-(2-methylbenzo[g]isoquinolin-2-ium-3-yl)ethanol
CID 102026442
anthracene;ethane;naphthalene
CID 159079166
ethane;pentacene
CID 91470616
2-[2,5-dimethyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-3-methylisoquinolin-2-ium
CID 161012906
dodecacyclo[24.24.0.03,24.05,22.07,20.09,18.011,16.028,49.030,47.032,45.034,43.036,41]pentaconta-1(50),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48-pentacosaene
CID 54171203
lithium anthracene
CID 22662646

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylisoquinolin-2-ium chloride?
The IUPAC name of 2,3-dimethylisoquinolin-2-ium chloride (CID 44890141) is 2,3-dimethylisoquinolin-2-ium chloride.
What is the SMILES notation for 2,3-dimethylisoquinolin-2-ium chloride?
The canonical SMILES for 2,3-dimethylisoquinolin-2-ium chloride is Cc1cc2ccccc2c[n+]1C.[Cl-].
What is the InChIKey of 2,3-dimethylisoquinolin-2-ium chloride?
The InChIKey is AXEPWBVTWIZWHC-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H12N.ClH/c1-9-7-10-5-3-4-6-11(10)8-12(9)2;/h3-8H,1-2H3;1H/q+1;/p-1.
What are the key properties of 2,3-dimethylisoquinolin-2-ium chloride?
2,3-dimethylisoquinolin-2-ium chloride has a molecular weight of 193.68 g/mol, XLogP of -1.02, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylisoquinolin-2-ium chloride is sourced from PubChem (CID 44890141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).