propanoate;trimethyl(phenyl)azanium

C12H19NO2 — CID 70571170

IUPACpropanoate;trimethyl(phenyl)azanium
SMILESCCC(=O)[O-].C[N+](C)(C)c1ccccc1
InChIInChI=1S/C9H14N.C3H6O2/c1-10(2,3)9-7-5-4-6-8-9;1-2-3(4)5/h4-8H,1-3H3;2H2,1H3,(H,4,5)/q+1;/p-1
InChIKeyKBTFBTRIFFRWNV-UHFFFAOYSA-M
MW209.29 g/mol
LogP1.03
Rot. Bonds2

About propanoate;trimethyl(phenyl)azanium

propanoate;trimethyl(phenyl)azanium (PubChem CID 70571170) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is propanoate;trimethyl(phenyl)azanium.

Molecular Properties

Compound Namepropanoate;trimethyl(phenyl)azanium
PubChem CID70571170
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Namepropanoate;trimethyl(phenyl)azanium
SMILESCCC(=O)[O-].C[N+](C)(C)c1ccccc1
InChIInChI=1S/C9H14N.C3H6O2/c1-10(2,3)9-7-5-4-6-8-9;1-2-3(4)5/h4-8H,1-3H3;2H2,1H3,(H,4,5)/q+1;/p-1
InChIKeyKBTFBTRIFFRWNV-UHFFFAOYSA-M
XLogP1.03
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.03
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

oxalate;bis(trimethyl(phenyl)azanium)
CID 66900184
ethanolate;trimethyl(phenyl)azanium
CID 12512092
propanoate;triethyl(phenyl)azanium
CID 146567529
prop-2-enoate;trimethyl(phenyl)azanium
CID 126506580
2-(3-methylpentan-3-yl)propanedioate;bis(trimethyl(phenyl)azanium)
CID 67933339
trimethyl(phenyl)azanium fluoride
CID 15787908
dimethyl-(113C)methyl-phenylazanium iodide
CID 11334548
2-[dimethyl(phenyl)azaniumyl]acetate;hydrochloride
CID 171375902
benzyl(trimethyl)azanium;propanoate
CID 87903949
trimethyl(phenyl)azanium permanganate
CID 134811481
phenyltin(3+);propanoate
CID 157164859
zinc;phenol;propanoate
CID 174753936

Frequently Asked Questions

What is the IUPAC name of propanoate;trimethyl(phenyl)azanium?
The IUPAC name of propanoate;trimethyl(phenyl)azanium (CID 70571170) is propanoate;trimethyl(phenyl)azanium.
What is the SMILES notation for propanoate;trimethyl(phenyl)azanium?
The canonical SMILES for propanoate;trimethyl(phenyl)azanium is CCC(=O)[O-].C[N+](C)(C)c1ccccc1.
What is the InChIKey of propanoate;trimethyl(phenyl)azanium?
The InChIKey is KBTFBTRIFFRWNV-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H14N.C3H6O2/c1-10(2,3)9-7-5-4-6-8-9;1-2-3(4)5/h4-8H,1-3H3;2H2,1H3,(H,4,5)/q+1;/p-1.
What are the key properties of propanoate;trimethyl(phenyl)azanium?
propanoate;trimethyl(phenyl)azanium has a molecular weight of 209.29 g/mol, XLogP of 1.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propanoate;trimethyl(phenyl)azanium is sourced from PubChem (CID 70571170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).