cyclohexyl(trimethyl)azanium acetate

C11H23NO2 — CID 67604921

IUPACcyclohexyl(trimethyl)azanium acetate
SMILESCC(=O)[O-].C[N+](C)(C)C1CCCCC1
InChIInChI=1S/C9H20N.C2H4O2/c1-10(2,3)9-7-5-4-6-8-9;1-2(3)4/h9H,4-8H2,1-3H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyAMJKBSXAXLLBKO-UHFFFAOYSA-M
MW201.31 g/mol
LogP0.78
Rot. Bonds1

About cyclohexyl(trimethyl)azanium acetate

cyclohexyl(trimethyl)azanium acetate (PubChem CID 67604921) has the molecular formula C11H23NO2 and a molecular weight of 201.31 g/mol. Its IUPAC name is cyclohexyl(trimethyl)azanium acetate.

Molecular Properties

Compound Namecyclohexyl(trimethyl)azanium acetate
PubChem CID67604921
Molecular FormulaC11H23NO2
Molecular Weight201.31 g/mol
Exact Mass201.17
IUPAC Namecyclohexyl(trimethyl)azanium acetate
SMILESCC(=O)[O-].C[N+](C)(C)C1CCCCC1
InChIInChI=1S/C9H20N.C2H4O2/c1-10(2,3)9-7-5-4-6-8-9;1-2(3)4/h9H,4-8H2,1-3H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyAMJKBSXAXLLBKO-UHFFFAOYSA-M
XLogP0.78
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.31
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Cyclohexyl(dimethyl)azanium acetate
CID 57376524
N-hexyl N,N,N-triethylammonium acetate
CID 90219032
Einecs 248-261-1
CID 117383
N,N-dimethylcyclohexanamine;2,2,2-trifluoroacetic acid
CID 22623595
Methyl 3-[cyclohexyl(methyl)amino]propanoate
CID 14011698
Icosan-2-yl(trimethyl)azanium acetate
CID 21393142
Cyclohexyl(trimethyl)azanium;methyl carbonate
CID 21752454
Cyclohexyl(trimethyl)azanium formate
CID 22408891
Acetic acid;1,2-dimethylpiperidine
CID 67754112
[Cyclohexyl(ethyl)amino] acetate
CID 86183362
Hexyl(trimethyl)azanium acetate
CID 87857142
Trimethyl(pentyl)azanium acetate
CID 87857156

Frequently Asked Questions

What is the IUPAC name of cyclohexyl(trimethyl)azanium acetate?
The IUPAC name of cyclohexyl(trimethyl)azanium acetate (CID 67604921) is cyclohexyl(trimethyl)azanium acetate.
What is the SMILES notation for cyclohexyl(trimethyl)azanium acetate?
The canonical SMILES for cyclohexyl(trimethyl)azanium acetate is CC(=O)[O-].C[N+](C)(C)C1CCCCC1.
What is the InChIKey of cyclohexyl(trimethyl)azanium acetate?
The InChIKey is AMJKBSXAXLLBKO-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H20N.C2H4O2/c1-10(2,3)9-7-5-4-6-8-9;1-2(3)4/h9H,4-8H2,1-3H3;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of cyclohexyl(trimethyl)azanium acetate?
cyclohexyl(trimethyl)azanium acetate has a molecular weight of 201.31 g/mol, XLogP of 0.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl(trimethyl)azanium acetate is sourced from PubChem (CID 67604921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).