3-carboxypropyl(trimethyl)azanium acetate

C9H19NO4 — CID 87557769

IUPAC3-carboxypropyl(trimethyl)azanium acetate
SMILESCC(=O)[O-].C[N+](C)(C)CCCC(=O)O
InChIInChI=1S/C7H15NO2.C2H4O2/c1-8(2,3)6-4-5-7(9)10;1-2(3)4/h4-6H2,1-3H3;1H3,(H,3,4)
InChIKeyQEJFBIDXNSJSST-UHFFFAOYSA-N
MW205.25 g/mol
LogP-0.69
Rot. Bonds4

About 3-carboxypropyl(trimethyl)azanium acetate

3-carboxypropyl(trimethyl)azanium acetate (PubChem CID 87557769) has the molecular formula C9H19NO4 and a molecular weight of 205.25 g/mol. Its IUPAC name is 3-carboxypropyl(trimethyl)azanium acetate.

Molecular Properties

Compound Name3-carboxypropyl(trimethyl)azanium acetate
PubChem CID87557769
Molecular FormulaC9H19NO4
Molecular Weight205.25 g/mol
Exact Mass205.13
IUPAC Name3-carboxypropyl(trimethyl)azanium acetate
SMILESCC(=O)[O-].C[N+](C)(C)CCCC(=O)O
InChIInChI=1S/C7H15NO2.C2H4O2/c1-8(2,3)6-4-5-7(9)10;1-2(3)4/h4-6H2,1-3H3;1H3,(H,3,4)
InChIKeyQEJFBIDXNSJSST-UHFFFAOYSA-N
XLogP-0.69
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.25
LogP ≤ 5-0.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-carboxypropyl(trimethyl)azanium acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-carboxypropyl(trimethyl)azanium acetate?
The IUPAC name of 3-carboxypropyl(trimethyl)azanium acetate (CID 87557769) is 3-carboxypropyl(trimethyl)azanium acetate.
What is the SMILES notation for 3-carboxypropyl(trimethyl)azanium acetate?
The canonical SMILES for 3-carboxypropyl(trimethyl)azanium acetate is CC(=O)[O-].C[N+](C)(C)CCCC(=O)O.
What is the InChIKey of 3-carboxypropyl(trimethyl)azanium acetate?
The InChIKey is QEJFBIDXNSJSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO2.C2H4O2/c1-8(2,3)6-4-5-7(9)10;1-2(3)4/h4-6H2,1-3H3;1H3,(H,3,4).
What are the key properties of 3-carboxypropyl(trimethyl)azanium acetate?
3-carboxypropyl(trimethyl)azanium acetate has a molecular weight of 205.25 g/mol, XLogP of -0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxypropyl(trimethyl)azanium acetate is sourced from PubChem (CID 87557769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).