4-(trimethylazaniumyl)butanoate

C7H15NO2 — CID 725

IUPAC4-(trimethylazaniumyl)butanoate
SMILESC[N+](C)(C)CCCC(=O)[O-]
InChIInChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3
InChIKeyJHPNVNIEXXLNTR-UHFFFAOYSA-N
MW145.20 g/mol
LogP-0.78
Rot. Bonds4

About 4-(trimethylazaniumyl)butanoate

4-(trimethylazaniumyl)butanoate (PubChem CID 725) has the molecular formula C7H15NO2 and a molecular weight of 145.20 g/mol. Its IUPAC name is 4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name4-(trimethylazaniumyl)butanoate
PubChem CID725
Molecular FormulaC7H15NO2
Molecular Weight145.20 g/mol
Exact Mass145.11
IUPAC Name4-(trimethylazaniumyl)butanoate
SMILESC[N+](C)(C)CCCC(=O)[O-]
InChIInChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3
InChIKeyJHPNVNIEXXLNTR-UHFFFAOYSA-N
XLogP-0.78
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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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Related Compounds

(3-Carboxypropyl)trimethylammonium chloride
CID 22620
4-Trimethylammoniobutanoate
CID 134
Carpronium Chloride
CID 25804
4-(Dimethylamino)butyric acid hydrochloride
CID 12691640
Carpronium
CID 2582
Butanoic acid, 4-(dimethylamino)-, methyl ester
CID 210997
4-(Dimethylamino)butyric acid
CID 239820
4-[Ethyl(dimethyl)ammonio]butanoate
CID 51347808
4-[Dimethyl(propan-2-yl)azaniumyl]butanoate
CID 90655229
4-[Dimethyl(prop-2-ynyl)azaniumyl]butanoate
CID 90655231
4-[(Chloromethyl)(dimethyl)ammonio]butanoate
CID 66575659
4-[Methoxymethyl(dimethyl)azaniumyl]butanoate
CID 90655237

Frequently Asked Questions

What is the IUPAC name of 4-(trimethylazaniumyl)butanoate?
The IUPAC name of 4-(trimethylazaniumyl)butanoate (CID 725) is 4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 4-(trimethylazaniumyl)butanoate is C[N+](C)(C)CCCC(=O)[O-].
What is the InChIKey of 4-(trimethylazaniumyl)butanoate?
The InChIKey is JHPNVNIEXXLNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3.
What are the key properties of 4-(trimethylazaniumyl)butanoate?
4-(trimethylazaniumyl)butanoate has a molecular weight of 145.20 g/mol, XLogP of -0.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).