3-(2,4-dimethylphenyl)-1-azoniabicyclo[2.2.2]octan-3-ol chloride

C15H22ClNO — CID 44658054

IUPAC3-(2,4-dimethylphenyl)-1-azoniabicyclo[2.2.2]octan-3-ol chloride
SMILESCc1ccc(C2(O)C[NH+]3CCC2CC3)c(C)c1.[Cl-]
InChIInChI=1S/C15H21NO.ClH/c1-11-3-4-14(12(2)9-11)15(17)10-16-7-5-13(15)6-8-16;/h3-4,9,13,17H,5-8,10H2,1-2H3;1H
InChIKeyQSQMPEMBHYIUOG-UHFFFAOYSA-N
MW267.80 g/mol
LogP-2.20
Rot. Bonds1

About 3-(2,4-dimethylphenyl)-1-azoniabicyclo[2.2.2]octan-3-ol chloride

3-(2,4-dimethylphenyl)-1-azoniabicyclo[2.2.2]octan-3-ol chloride (PubChem CID 44658054) has the molecular formula C15H22ClNO and a molecular weight of 267.80 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-1-azoniabicyclo[2.2.2]octan-3-ol chloride.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-1-azoniabicyclo[2.2.2]octan-3-ol chloride
PubChem CID44658054
Molecular FormulaC15H22ClNO
Molecular Weight267.80 g/mol
Exact Mass267.14
IUPAC Name3-(2,4-dimethylphenyl)-1-azoniabicyclo[2.2.2]octan-3-ol chloride
SMILESCc1ccc(C2(O)C[NH+]3CCC2CC3)c(C)c1.[Cl-]
InChIInChI=1S/C15H21NO.ClH/c1-11-3-4-14(12(2)9-11)15(17)10-16-7-5-13(15)6-8-16;/h3-4,9,13,17H,5-8,10H2,1-2H3;1H
InChIKeyQSQMPEMBHYIUOG-UHFFFAOYSA-N
XLogP-2.20
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.80
LogP ≤ 5-2.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)-1-azoniabicyclo[2.2.2]octan-3-ol chloride?
The IUPAC name of 3-(2,4-dimethylphenyl)-1-azoniabicyclo[2.2.2]octan-3-ol chloride (CID 44658054) is 3-(2,4-dimethylphenyl)-1-azoniabicyclo[2.2.2]octan-3-ol chloride.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-1-azoniabicyclo[2.2.2]octan-3-ol chloride?
The canonical SMILES for 3-(2,4-dimethylphenyl)-1-azoniabicyclo[2.2.2]octan-3-ol chloride is Cc1ccc(C2(O)C[NH+]3CCC2CC3)c(C)c1.[Cl-].
What is the InChIKey of 3-(2,4-dimethylphenyl)-1-azoniabicyclo[2.2.2]octan-3-ol chloride?
The InChIKey is QSQMPEMBHYIUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO.ClH/c1-11-3-4-14(12(2)9-11)15(17)10-16-7-5-13(15)6-8-16;/h3-4,9,13,17H,5-8,10H2,1-2H3;1H.
What are the key properties of 3-(2,4-dimethylphenyl)-1-azoniabicyclo[2.2.2]octan-3-ol chloride?
3-(2,4-dimethylphenyl)-1-azoniabicyclo[2.2.2]octan-3-ol chloride has a molecular weight of 267.80 g/mol, XLogP of -2.20, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)-1-azoniabicyclo[2.2.2]octan-3-ol chloride is sourced from PubChem (CID 44658054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).