4-(trimethylazaniumyl)butanoate;hydrochloride

C7H16ClNO2 — CID 71314459

IUPAC4-(trimethylazaniumyl)butanoate;hydrochloride
SMILESC[N+](C)(C)CCCC(=O)[O-].Cl
InChIInChI=1S/C7H15NO2.ClH/c1-8(2,3)6-4-5-7(9)10;/h4-6H2,1-3H3;1H
InChIKeyGNRKTORAJTTYIW-UHFFFAOYSA-N
MW181.66 g/mol
LogP-0.36
Rot. Bonds4

About 4-(trimethylazaniumyl)butanoate;hydrochloride

4-(trimethylazaniumyl)butanoate;hydrochloride (PubChem CID 71314459) has the molecular formula C7H16ClNO2 and a molecular weight of 181.66 g/mol. Its IUPAC name is 4-(trimethylazaniumyl)butanoate;hydrochloride.

Molecular Properties

Compound Name4-(trimethylazaniumyl)butanoate;hydrochloride
PubChem CID71314459
Molecular FormulaC7H16ClNO2
Molecular Weight181.66 g/mol
Exact Mass181.09
IUPAC Name4-(trimethylazaniumyl)butanoate;hydrochloride
SMILESC[N+](C)(C)CCCC(=O)[O-].Cl
InChIInChI=1S/C7H15NO2.ClH/c1-8(2,3)6-4-5-7(9)10;/h4-6H2,1-3H3;1H
InChIKeyGNRKTORAJTTYIW-UHFFFAOYSA-N
XLogP-0.36
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.66
LogP ≤ 5-0.36
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

Gamma-Butyrobetaine
CID 725
(3-Carboxypropyl)trimethylammonium chloride
CID 22620
4-Trimethylammoniobutanoate
CID 134
Carpronium Chloride
CID 25804
4-(Dimethylamino)butyric acid hydrochloride
CID 12691640
Carpronium
CID 2582
Butyric acid, 4-(diethylamino)-
CID 44844
Ethyl 4-(dimethylamino)butyrate
CID 30904
Butanoic acid, 4-(dimethylamino)-, methyl ester
CID 210997
Ethyl N-trimethyl-gamma-aminobutyrate chloride
CID 85826854
4-(Dimethylamino)butyric acid
CID 239820
4-(Dipropylamino)butanoic acid hydrochloride
CID 49860448

Frequently Asked Questions

What is the IUPAC name of 4-(trimethylazaniumyl)butanoate;hydrochloride?
The IUPAC name of 4-(trimethylazaniumyl)butanoate;hydrochloride (CID 71314459) is 4-(trimethylazaniumyl)butanoate;hydrochloride.
What is the SMILES notation for 4-(trimethylazaniumyl)butanoate;hydrochloride?
The canonical SMILES for 4-(trimethylazaniumyl)butanoate;hydrochloride is C[N+](C)(C)CCCC(=O)[O-].Cl.
What is the InChIKey of 4-(trimethylazaniumyl)butanoate;hydrochloride?
The InChIKey is GNRKTORAJTTYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO2.ClH/c1-8(2,3)6-4-5-7(9)10;/h4-6H2,1-3H3;1H.
What are the key properties of 4-(trimethylazaniumyl)butanoate;hydrochloride?
4-(trimethylazaniumyl)butanoate;hydrochloride has a molecular weight of 181.66 g/mol, XLogP of -0.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trimethylazaniumyl)butanoate;hydrochloride is sourced from PubChem (CID 71314459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).