2-(trimethylazaniumyl)butanoate

C7H15NO2 — CID 21247414

IUPAC2-(trimethylazaniumyl)butanoate
SMILESCCC(C(=O)[O-])[N+](C)(C)C
InChIInChI=1S/C7H15NO2/c1-5-6(7(9)10)8(2,3)4/h6H,5H2,1-4H3
InChIKeyJWNWCEAWZGLYTE-UHFFFAOYSA-N
MW145.20 g/mol
LogP-0.78
Rot. Bonds3

About 2-(trimethylazaniumyl)butanoate

2-(trimethylazaniumyl)butanoate (PubChem CID 21247414) has the molecular formula C7H15NO2 and a molecular weight of 145.20 g/mol. Its IUPAC name is 2-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name2-(trimethylazaniumyl)butanoate
PubChem CID21247414
Molecular FormulaC7H15NO2
Molecular Weight145.20 g/mol
Exact Mass145.11
IUPAC Name2-(trimethylazaniumyl)butanoate
SMILESCCC(C(=O)[O-])[N+](C)(C)C
InChIInChI=1S/C7H15NO2/c1-5-6(7(9)10)8(2,3)4/h6H,5H2,1-4H3
InChIKeyJWNWCEAWZGLYTE-UHFFFAOYSA-N
XLogP-0.78
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.20
LogP ≤ 5-0.78
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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Frequently Asked Questions

What is the IUPAC name of 2-(trimethylazaniumyl)butanoate?
The IUPAC name of 2-(trimethylazaniumyl)butanoate (CID 21247414) is 2-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 2-(trimethylazaniumyl)butanoate?
The canonical SMILES for 2-(trimethylazaniumyl)butanoate is CCC(C(=O)[O-])[N+](C)(C)C.
What is the InChIKey of 2-(trimethylazaniumyl)butanoate?
The InChIKey is JWNWCEAWZGLYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO2/c1-5-6(7(9)10)8(2,3)4/h6H,5H2,1-4H3.
What are the key properties of 2-(trimethylazaniumyl)butanoate?
2-(trimethylazaniumyl)butanoate has a molecular weight of 145.20 g/mol, XLogP of -0.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 21247414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).