trimethyl(pentyl)azanium acetate

C10H23NO2 — CID 87857156

IUPACtrimethyl(pentyl)azanium acetate
SMILESCC(=O)[O-].CCCCC[N+](C)(C)C
InChIInChI=1S/C8H20N.C2H4O2/c1-5-6-7-8-9(2,3)4;1-2(3)4/h5-8H2,1-4H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyXYQWFRJVLUHVLE-UHFFFAOYSA-M
MW189.30 g/mol
LogP0.64
Rot. Bonds4

About trimethyl(pentyl)azanium acetate

trimethyl(pentyl)azanium acetate (PubChem CID 87857156) has the molecular formula C10H23NO2 and a molecular weight of 189.30 g/mol. Its IUPAC name is trimethyl(pentyl)azanium acetate.

Molecular Properties

Compound Nametrimethyl(pentyl)azanium acetate
PubChem CID87857156
Molecular FormulaC10H23NO2
Molecular Weight189.30 g/mol
Exact Mass189.17
IUPAC Nametrimethyl(pentyl)azanium acetate
SMILESCC(=O)[O-].CCCCC[N+](C)(C)C
InChIInChI=1S/C8H20N.C2H4O2/c1-5-6-7-8-9(2,3)4;1-2(3)4/h5-8H2,1-4H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyXYQWFRJVLUHVLE-UHFFFAOYSA-M
XLogP0.64
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.30
LogP ≤ 50.64
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 trimethyl(pentyl)azanium acetate?
The IUPAC name of trimethyl(pentyl)azanium acetate (CID 87857156) is trimethyl(pentyl)azanium acetate.
What is the SMILES notation for trimethyl(pentyl)azanium acetate?
The canonical SMILES for trimethyl(pentyl)azanium acetate is CC(=O)[O-].CCCCC[N+](C)(C)C.
What is the InChIKey of trimethyl(pentyl)azanium acetate?
The InChIKey is XYQWFRJVLUHVLE-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H20N.C2H4O2/c1-5-6-7-8-9(2,3)4;1-2(3)4/h5-8H2,1-4H3;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of trimethyl(pentyl)azanium acetate?
trimethyl(pentyl)azanium acetate has a molecular weight of 189.30 g/mol, XLogP of 0.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl(pentyl)azanium acetate is sourced from PubChem (CID 87857156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).