(2R)-1-chloro-3-isoquinolin-2-ium-2-ylpropan-2-ol

C12H13ClNO+ — CID 915693

IUPAC(2R)-1-chloro-3-isoquinolin-2-ium-2-ylpropan-2-ol
SMILESO[C@@H](CCl)C[n+]1ccc2ccccc2c1
InChIInChI=1S/C12H13ClNO/c13-7-12(15)9-14-6-5-10-3-1-2-4-11(10)8-14/h1-6,8,12,15H,7,9H2/q+1/t12-/m0/s1
InChIKeyBXKWGZTXCDWENV-LBPRGKRZSA-N
MW222.70 g/mol
LogP1.73
Rot. Bonds3

About (2R)-1-chloro-3-isoquinolin-2-ium-2-ylpropan-2-ol

(2R)-1-chloro-3-isoquinolin-2-ium-2-ylpropan-2-ol (PubChem CID 915693) has the molecular formula C12H13ClNO+ and a molecular weight of 222.70 g/mol. Its IUPAC name is (2R)-1-chloro-3-isoquinolin-2-ium-2-ylpropan-2-ol.

Molecular Properties

Compound Name(2R)-1-chloro-3-isoquinolin-2-ium-2-ylpropan-2-ol
PubChem CID915693
Molecular FormulaC12H13ClNO+
Molecular Weight222.70 g/mol
Exact Mass222.07
IUPAC Name(2R)-1-chloro-3-isoquinolin-2-ium-2-ylpropan-2-ol
SMILESO[C@@H](CCl)C[n+]1ccc2ccccc2c1
InChIInChI=1S/C12H13ClNO/c13-7-12(15)9-14-6-5-10-3-1-2-4-11(10)8-14/h1-6,8,12,15H,7,9H2/q+1/t12-/m0/s1
InChIKeyBXKWGZTXCDWENV-LBPRGKRZSA-N
XLogP1.73
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.70
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-chloro-3-isoquinolin-2-ium-2-ylpropan-2-ol
CID 915692
2-(2,2-diphenylethyl)isoquinolin-2-ium
CID 152651403
1-chloro-3-pyridin-1-ium-1-ylpropan-2-ol bromide
CID 157240599
1-chloro-3-[4-(dimethylamino)pyridin-1-ium-1-yl]propan-2-ol chloride
CID 44887487
2-ethylisoquinolin-2-ium;hydroiodide
CID 126960238
2-(40-isoquinolin-2-ium-2-yltetracontyl)isoquinolin-2-ium
CID 24839820
2-(16-isoquinolin-2-ium-2-ylhexadecyl)isoquinolin-2-ium dichloride
CID 20304
2-(2-iodoprop-2-enyl)isoquinolin-2-ium bromide
CID 53309481
2-benzylisoquinolin-2-ium bromide
CID 10968580
2-(7-pyridin-1-ium-1-ylheptyl)isoquinolin-2-ium
CID 72724836
1-chloro-3-(2,6-dimethylpyridin-1-ium-1-yl)propan-2-ol chloride
CID 19831653
2-(4,4,4-trifluorobutyl)isoquinolin-2-ium iodide
CID 14178034

Frequently Asked Questions

What is the IUPAC name of (2R)-1-chloro-3-isoquinolin-2-ium-2-ylpropan-2-ol?
The IUPAC name of (2R)-1-chloro-3-isoquinolin-2-ium-2-ylpropan-2-ol (CID 915693) is (2R)-1-chloro-3-isoquinolin-2-ium-2-ylpropan-2-ol.
What is the SMILES notation for (2R)-1-chloro-3-isoquinolin-2-ium-2-ylpropan-2-ol?
The canonical SMILES for (2R)-1-chloro-3-isoquinolin-2-ium-2-ylpropan-2-ol is O[C@@H](CCl)C[n+]1ccc2ccccc2c1.
What is the InChIKey of (2R)-1-chloro-3-isoquinolin-2-ium-2-ylpropan-2-ol?
The InChIKey is BXKWGZTXCDWENV-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H13ClNO/c13-7-12(15)9-14-6-5-10-3-1-2-4-11(10)8-14/h1-6,8,12,15H,7,9H2/q+1/t12-/m0/s1.
What are the key properties of (2R)-1-chloro-3-isoquinolin-2-ium-2-ylpropan-2-ol?
(2R)-1-chloro-3-isoquinolin-2-ium-2-ylpropan-2-ol has a molecular weight of 222.70 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-chloro-3-isoquinolin-2-ium-2-ylpropan-2-ol is sourced from PubChem (CID 915693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).