cyclohexyl-(2-hydroxyethyl)-methyl-(2-oxopropyl)azanium chloride

C12H24ClNO2 — CID 174870102

IUPACcyclohexyl-(2-hydroxyethyl)-methyl-(2-oxopropyl)azanium chloride
SMILESCC(=O)C[N+](C)(CCO)C1CCCCC1.[Cl-]
InChIInChI=1S/C12H24NO2.ClH/c1-11(15)10-13(2,8-9-14)12-6-4-3-5-7-12;/h12,14H,3-10H2,1-2H3;1H/q+1;/p-1
InChIKeyYCHIFWFAOXPIEX-UHFFFAOYSA-M
MW249.78 g/mol
LogP-1.65
Rot. Bonds5

About cyclohexyl-(2-hydroxyethyl)-methyl-(2-oxopropyl)azanium chloride

cyclohexyl-(2-hydroxyethyl)-methyl-(2-oxopropyl)azanium chloride (PubChem CID 174870102) has the molecular formula C12H24ClNO2 and a molecular weight of 249.78 g/mol. Its IUPAC name is cyclohexyl-(2-hydroxyethyl)-methyl-(2-oxopropyl)azanium chloride.

Molecular Properties

Compound Namecyclohexyl-(2-hydroxyethyl)-methyl-(2-oxopropyl)azanium chloride
PubChem CID174870102
Molecular FormulaC12H24ClNO2
Molecular Weight249.78 g/mol
Exact Mass249.15
IUPAC Namecyclohexyl-(2-hydroxyethyl)-methyl-(2-oxopropyl)azanium chloride
SMILESCC(=O)C[N+](C)(CCO)C1CCCCC1.[Cl-]
InChIInChI=1S/C12H24NO2.ClH/c1-11(15)10-13(2,8-9-14)12-6-4-3-5-7-12;/h12,14H,3-10H2,1-2H3;1H/q+1;/p-1
InChIKeyYCHIFWFAOXPIEX-UHFFFAOYSA-M
XLogP-1.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.78
LogP ≤ 5-1.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl-(2-hydroxyethyl)-methyl-(2-oxopropyl)azanium chloride?
The IUPAC name of cyclohexyl-(2-hydroxyethyl)-methyl-(2-oxopropyl)azanium chloride (CID 174870102) is cyclohexyl-(2-hydroxyethyl)-methyl-(2-oxopropyl)azanium chloride.
What is the SMILES notation for cyclohexyl-(2-hydroxyethyl)-methyl-(2-oxopropyl)azanium chloride?
The canonical SMILES for cyclohexyl-(2-hydroxyethyl)-methyl-(2-oxopropyl)azanium chloride is CC(=O)C[N+](C)(CCO)C1CCCCC1.[Cl-].
What is the InChIKey of cyclohexyl-(2-hydroxyethyl)-methyl-(2-oxopropyl)azanium chloride?
The InChIKey is YCHIFWFAOXPIEX-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H24NO2.ClH/c1-11(15)10-13(2,8-9-14)12-6-4-3-5-7-12;/h12,14H,3-10H2,1-2H3;1H/q+1;/p-1.
What are the key properties of cyclohexyl-(2-hydroxyethyl)-methyl-(2-oxopropyl)azanium chloride?
cyclohexyl-(2-hydroxyethyl)-methyl-(2-oxopropyl)azanium chloride has a molecular weight of 249.78 g/mol, XLogP of -1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-(2-hydroxyethyl)-methyl-(2-oxopropyl)azanium chloride is sourced from PubChem (CID 174870102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).