hexyl(trimethyl)azanium acetate

C11H25NO2 — CID 87857142

IUPAChexyl(trimethyl)azanium acetate
SMILESCC(=O)[O-].CCCCCC[N+](C)(C)C
InChIInChI=1S/C9H22N.C2H4O2/c1-5-6-7-8-9-10(2,3)4;1-2(3)4/h5-9H2,1-4H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyQKURLXCCLDGERU-UHFFFAOYSA-M
MW203.33 g/mol
LogP1.03
Rot. Bonds5

About hexyl(trimethyl)azanium acetate

hexyl(trimethyl)azanium acetate (PubChem CID 87857142) has the molecular formula C11H25NO2 and a molecular weight of 203.33 g/mol. Its IUPAC name is hexyl(trimethyl)azanium acetate.

Molecular Properties

Compound Namehexyl(trimethyl)azanium acetate
PubChem CID87857142
Molecular FormulaC11H25NO2
Molecular Weight203.33 g/mol
Exact Mass203.19
IUPAC Namehexyl(trimethyl)azanium acetate
SMILESCC(=O)[O-].CCCCCC[N+](C)(C)C
InChIInChI=1S/C9H22N.C2H4O2/c1-5-6-7-8-9-10(2,3)4;1-2(3)4/h5-9H2,1-4H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyQKURLXCCLDGERU-UHFFFAOYSA-M
XLogP1.03
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.33
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexyl(trimethyl)azanium acetate?
The IUPAC name of hexyl(trimethyl)azanium acetate (CID 87857142) is hexyl(trimethyl)azanium acetate.
What is the SMILES notation for hexyl(trimethyl)azanium acetate?
The canonical SMILES for hexyl(trimethyl)azanium acetate is CC(=O)[O-].CCCCCC[N+](C)(C)C.
What is the InChIKey of hexyl(trimethyl)azanium acetate?
The InChIKey is QKURLXCCLDGERU-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H22N.C2H4O2/c1-5-6-7-8-9-10(2,3)4;1-2(3)4/h5-9H2,1-4H3;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of hexyl(trimethyl)azanium acetate?
hexyl(trimethyl)azanium acetate has a molecular weight of 203.33 g/mol, XLogP of 1.03, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl(trimethyl)azanium acetate is sourced from PubChem (CID 87857142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).