benzyl(trimethyl)azanium;propanoate

C13H21NO2 — CID 87903949

IUPACbenzyl(trimethyl)azanium;propanoate
SMILESCCC(=O)[O-].C[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C10H16N.C3H6O2/c1-11(2,3)9-10-7-5-4-6-8-10;1-2-3(4)5/h4-8H,9H2,1-3H3;2H2,1H3,(H,4,5)/q+1;/p-1
InChIKeyCIJYJXGJDFCUFV-UHFFFAOYSA-M
MW223.32 g/mol
LogP1.04
Rot. Bonds3

About benzyl(trimethyl)azanium;propanoate

benzyl(trimethyl)azanium;propanoate (PubChem CID 87903949) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is benzyl(trimethyl)azanium;propanoate.

Molecular Properties

Compound Namebenzyl(trimethyl)azanium;propanoate
PubChem CID87903949
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Namebenzyl(trimethyl)azanium;propanoate
SMILESCCC(=O)[O-].C[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C10H16N.C3H6O2/c1-11(2,3)9-10-7-5-4-6-8-10;1-2-3(4)5/h4-8H,9H2,1-3H3;2H2,1H3,(H,4,5)/q+1;/p-1
InChIKeyCIJYJXGJDFCUFV-UHFFFAOYSA-M
XLogP1.04
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze benzyl(trimethyl)azanium;propanoate with MolForge

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

Launch Full Analysis

Related Compounds

benzyl(trimethyl)azanium;propanedioic acid
CID 87600376
benzyl(trimethyl)azanium;hydroxymethanolate
CID 87247218
sodium;benzyl(trimethyl)azanium;carbonic acid;sulfate
CID 158178095
benzyl(trimethyl)azanium;but-2-enoate
CID 172775638
benzyl(trimethyl)azanium;2-carboxybenzoate
CID 160859631
CID 87882196
CID 87882196
bis(benzyl(trimethyl)azanium);dihydroxy(dioxido)silane
CID 142675519
benzyl(trimethyl)azanium;hexanoic acid
CID 71445176
azane;benzyl(trimethyl)azanium;hydroxide;hydrate
CID 174405671
benzyl(triethyl)azanium;hydrogen carbonate
CID 29687
benzyl(trimethyl)azanium;2-hydroxybenzoic acid
CID 6708827
propanoate;trimethyl(phenyl)azanium
CID 70571170

Frequently Asked Questions

What is the IUPAC name of benzyl(trimethyl)azanium;propanoate?
The IUPAC name of benzyl(trimethyl)azanium;propanoate (CID 87903949) is benzyl(trimethyl)azanium;propanoate.
What is the SMILES notation for benzyl(trimethyl)azanium;propanoate?
The canonical SMILES for benzyl(trimethyl)azanium;propanoate is CCC(=O)[O-].C[N+](C)(C)Cc1ccccc1.
What is the InChIKey of benzyl(trimethyl)azanium;propanoate?
The InChIKey is CIJYJXGJDFCUFV-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H16N.C3H6O2/c1-11(2,3)9-10-7-5-4-6-8-10;1-2-3(4)5/h4-8H,9H2,1-3H3;2H2,1H3,(H,4,5)/q+1;/p-1.
What are the key properties of benzyl(trimethyl)azanium;propanoate?
benzyl(trimethyl)azanium;propanoate has a molecular weight of 223.32 g/mol, XLogP of 1.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(trimethyl)azanium;propanoate is sourced from PubChem (CID 87903949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).