6-(trimethylazaniumyl)hexanoate

C9H19NO2 — CID 13257220

IUPAC6-(trimethylazaniumyl)hexanoate
SMILESC[N+](C)(C)CCCCCC(=O)[O-]
InChIInChI=1S/C9H19NO2/c1-10(2,3)8-6-4-5-7-9(11)12/h4-8H2,1-3H3
InChIKeyBGKJBMGXIZZWFR-UHFFFAOYSA-N
MW173.26 g/mol
LogP0.00
Rot. Bonds6

About 6-(trimethylazaniumyl)hexanoate

6-(trimethylazaniumyl)hexanoate (PubChem CID 13257220) has the molecular formula C9H19NO2 and a molecular weight of 173.26 g/mol. Its IUPAC name is 6-(trimethylazaniumyl)hexanoate.

Molecular Properties

Compound Name6-(trimethylazaniumyl)hexanoate
PubChem CID13257220
Molecular FormulaC9H19NO2
Molecular Weight173.26 g/mol
Exact Mass173.14
IUPAC Name6-(trimethylazaniumyl)hexanoate
SMILESC[N+](C)(C)CCCCCC(=O)[O-]
InChIInChI=1S/C9H19NO2/c1-10(2,3)8-6-4-5-7-9(11)12/h4-8H2,1-3H3
InChIKeyBGKJBMGXIZZWFR-UHFFFAOYSA-N
XLogP0.00
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 50.00
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 6-(trimethylazaniumyl)hexanoate?
The IUPAC name of 6-(trimethylazaniumyl)hexanoate (CID 13257220) is 6-(trimethylazaniumyl)hexanoate.
What is the SMILES notation for 6-(trimethylazaniumyl)hexanoate?
The canonical SMILES for 6-(trimethylazaniumyl)hexanoate is C[N+](C)(C)CCCCCC(=O)[O-].
What is the InChIKey of 6-(trimethylazaniumyl)hexanoate?
The InChIKey is BGKJBMGXIZZWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2/c1-10(2,3)8-6-4-5-7-9(11)12/h4-8H2,1-3H3.
What are the key properties of 6-(trimethylazaniumyl)hexanoate?
6-(trimethylazaniumyl)hexanoate has a molecular weight of 173.26 g/mol, XLogP of 0.00, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(trimethylazaniumyl)hexanoate is sourced from PubChem (CID 13257220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).