3-carboxypropyl(trimethyl)azanium

C7H16NO2+ — CID 134

IUPAC3-carboxypropyl(trimethyl)azanium
SMILESC[N+](C)(C)CCCC(=O)O
InChIInChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3/p+1
InChIKeyJHPNVNIEXXLNTR-UHFFFAOYSA-O
MW146.21 g/mol
LogP0.56
Rot. Bonds4

About 3-carboxypropyl(trimethyl)azanium

3-carboxypropyl(trimethyl)azanium (PubChem CID 134) has the molecular formula C7H16NO2+ and a molecular weight of 146.21 g/mol. Its IUPAC name is 3-carboxypropyl(trimethyl)azanium.

Molecular Properties

Compound Name3-carboxypropyl(trimethyl)azanium
PubChem CID134
Molecular FormulaC7H16NO2+
Molecular Weight146.21 g/mol
Exact Mass146.12
IUPAC Name3-carboxypropyl(trimethyl)azanium
SMILESC[N+](C)(C)CCCC(=O)O
InChIInChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3/p+1
InChIKeyJHPNVNIEXXLNTR-UHFFFAOYSA-O
XLogP0.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.21
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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
3-Carboxy-N-(2-Fluoroethyl)-N,N-Dimethylpropan-1-Aminium
CID 70673858
4-(Dimethylamino)butyric acid hydrochloride
CID 12691640
1-(3-Carboxypropyl)-1-Methylpyrrolidin-1-Ium
CID 21578870
Carpronium
CID 2582
3-carboxy-N-(2-fluoroethyl)-N,N-dimethylpropan-1-aminium chloride
CID 70673857
Butyric acid, 4-(diethylamino)-
CID 44844
4-(Dimethylamino)butyric acid
CID 239820
4-(Dipropylamino)butanoic acid hydrochloride
CID 49860448
4-(Diethylamino)butanoic acid hydrochloride
CID 13795539
4-(1-Methylpyrrolidin-1-ium-1-yl)butanoic acid chloride
CID 90655224

Frequently Asked Questions

What is the IUPAC name of 3-carboxypropyl(trimethyl)azanium?
The IUPAC name of 3-carboxypropyl(trimethyl)azanium (CID 134) is 3-carboxypropyl(trimethyl)azanium.
What is the SMILES notation for 3-carboxypropyl(trimethyl)azanium?
The canonical SMILES for 3-carboxypropyl(trimethyl)azanium is C[N+](C)(C)CCCC(=O)O.
What is the InChIKey of 3-carboxypropyl(trimethyl)azanium?
The InChIKey is JHPNVNIEXXLNTR-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3/p+1.
What are the key properties of 3-carboxypropyl(trimethyl)azanium?
3-carboxypropyl(trimethyl)azanium has a molecular weight of 146.21 g/mol, XLogP of 0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxypropyl(trimethyl)azanium is sourced from PubChem (CID 134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).