3-carboxypropyl(trimethyl)azanium chloride

C7H16ClNO2 — CID 22620

IUPAC3-carboxypropyl(trimethyl)azanium chloride
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-2.44
Rot. Bonds4

About 3-carboxypropyl(trimethyl)azanium chloride

3-carboxypropyl(trimethyl)azanium chloride (PubChem CID 22620) has the molecular formula C7H16ClNO2 and a molecular weight of 181.66 g/mol. Its IUPAC name is 3-carboxypropyl(trimethyl)azanium chloride.

Molecular Properties

Compound Name3-carboxypropyl(trimethyl)azanium chloride
PubChem CID22620
Molecular FormulaC7H16ClNO2
Molecular Weight181.66 g/mol
Exact Mass181.09
IUPAC Name3-carboxypropyl(trimethyl)azanium chloride
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-2.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.66
LogP ≤ 5-2.44
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

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Butyric acid, 4-(diethylamino)-
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4-(Dimethylamino)butyric acid
CID 239820
4-(Pyrrolidin-1-yl)butanoic acid hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 3-carboxypropyl(trimethyl)azanium chloride?
The IUPAC name of 3-carboxypropyl(trimethyl)azanium chloride (CID 22620) is 3-carboxypropyl(trimethyl)azanium chloride.
What is the SMILES notation for 3-carboxypropyl(trimethyl)azanium chloride?
The canonical SMILES for 3-carboxypropyl(trimethyl)azanium chloride is C[N+](C)(C)CCCC(=O)O.[Cl-].
What is the InChIKey of 3-carboxypropyl(trimethyl)azanium chloride?
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 3-carboxypropyl(trimethyl)azanium chloride?
3-carboxypropyl(trimethyl)azanium chloride has a molecular weight of 181.66 g/mol, XLogP of -2.44, 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 chloride is sourced from PubChem (CID 22620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).