1-chloro-3-(2,6-dimethylpyridin-1-ium-1-yl)propan-2-ol chloride

C10H15Cl2NO — CID 19831653

IUPAC1-chloro-3-(2,6-dimethylpyridin-1-ium-1-yl)propan-2-ol chloride
SMILESCc1cccc(C)[n+]1CC(O)CCl.[Cl-]
InChIInChI=1S/C10H15ClNO.ClH/c1-8-4-3-5-9(2)12(8)7-10(13)6-11;/h3-5,10,13H,6-7H2,1-2H3;1H/q+1;/p-1
InChIKeyBFRJNXAJFCCNCF-UHFFFAOYSA-M
MW236.14 g/mol
LogP-1.81
Rot. Bonds3

About 1-chloro-3-(2,6-dimethylpyridin-1-ium-1-yl)propan-2-ol chloride

1-chloro-3-(2,6-dimethylpyridin-1-ium-1-yl)propan-2-ol chloride (PubChem CID 19831653) has the molecular formula C10H15Cl2NO and a molecular weight of 236.14 g/mol. Its IUPAC name is 1-chloro-3-(2,6-dimethylpyridin-1-ium-1-yl)propan-2-ol chloride.

Molecular Properties

Compound Name1-chloro-3-(2,6-dimethylpyridin-1-ium-1-yl)propan-2-ol chloride
PubChem CID19831653
Molecular FormulaC10H15Cl2NO
Molecular Weight236.14 g/mol
Exact Mass235.05
IUPAC Name1-chloro-3-(2,6-dimethylpyridin-1-ium-1-yl)propan-2-ol chloride
SMILESCc1cccc(C)[n+]1CC(O)CCl.[Cl-]
InChIInChI=1S/C10H15ClNO.ClH/c1-8-4-3-5-9(2)12(8)7-10(13)6-11;/h3-5,10,13H,6-7H2,1-2H3;1H/q+1;/p-1
InChIKeyBFRJNXAJFCCNCF-UHFFFAOYSA-M
XLogP-1.81
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.14
LogP ≤ 5-1.81
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

1-chloro-3-(2,4,6-trimethylpyridin-1-ium-1-yl)propan-2-ol chloride
CID 19831657
1-chloro-3-[4-(dimethylamino)pyridin-1-ium-1-yl]propan-2-ol chloride
CID 44887487
1-chloro-3-(2-methyl-4-nitroso-1H-imidazol-3-ium-3-yl)propan-2-ol
CID 142223508
1-chloro-3-(4-methylquinolin-1-ium-1-yl)propan-2-ol
CID 12991984
2-(2,6-dimethylpyridin-1-ium-1-yl)ethanol bromide
CID 155679035
(2S)-1-chloro-3-[2-[(2S)-3-chloro-2-hydroxypropyl]-3,5-dimethylpyrazol-2-ium-1-yl]propan-2-ol
CID 7429048
(2R)-1-chloro-3-isoquinolin-2-ium-2-ylpropan-2-ol
CID 915693
(2S)-1-chloro-3-isoquinolin-2-ium-2-ylpropan-2-ol
CID 915692
3-(2-amino-6-methylpyridin-1-ium-1-yl)-1,1-dichloropropan-2-one chloride
CID 57361593
1-chloro-3-pyridin-1-ium-1-ylpropan-2-ol bromide
CID 157240599
1-(3-chloro-2-hydroxypropyl)-6-methylpyridin-2-one
CID 112560173
1-chloro-3-[2-(3-chloro-2-hydroxypropyl)-3,5-dimethylpyrazol-2-ium-1-yl]propan-2-ol perchlorate
CID 15254842

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(2,6-dimethylpyridin-1-ium-1-yl)propan-2-ol chloride?
The IUPAC name of 1-chloro-3-(2,6-dimethylpyridin-1-ium-1-yl)propan-2-ol chloride (CID 19831653) is 1-chloro-3-(2,6-dimethylpyridin-1-ium-1-yl)propan-2-ol chloride.
What is the SMILES notation for 1-chloro-3-(2,6-dimethylpyridin-1-ium-1-yl)propan-2-ol chloride?
The canonical SMILES for 1-chloro-3-(2,6-dimethylpyridin-1-ium-1-yl)propan-2-ol chloride is Cc1cccc(C)[n+]1CC(O)CCl.[Cl-].
What is the InChIKey of 1-chloro-3-(2,6-dimethylpyridin-1-ium-1-yl)propan-2-ol chloride?
The InChIKey is BFRJNXAJFCCNCF-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H15ClNO.ClH/c1-8-4-3-5-9(2)12(8)7-10(13)6-11;/h3-5,10,13H,6-7H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-chloro-3-(2,6-dimethylpyridin-1-ium-1-yl)propan-2-ol chloride?
1-chloro-3-(2,6-dimethylpyridin-1-ium-1-yl)propan-2-ol chloride has a molecular weight of 236.14 g/mol, XLogP of -1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(2,6-dimethylpyridin-1-ium-1-yl)propan-2-ol chloride is sourced from PubChem (CID 19831653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).