carboxy-ethyl-dimethylazanium

C5H12NO2+ — CID 23191690

IUPACcarboxy-ethyl-dimethylazanium
SMILESCC[N+](C)(C)C(=O)O
InChIInChI=1S/C5H11NO2/c1-4-6(2,3)5(7)8/h4H2,1-3H3/p+1
InChIKeyKYVYOCSZMWYONN-UHFFFAOYSA-O
MW118.16 g/mol
LogP0.76
Rot. Bonds1

About carboxy-ethyl-dimethylazanium

carboxy-ethyl-dimethylazanium (PubChem CID 23191690) has the molecular formula C5H12NO2+ and a molecular weight of 118.16 g/mol. Its IUPAC name is carboxy-ethyl-dimethylazanium.

Molecular Properties

Compound Namecarboxy-ethyl-dimethylazanium
PubChem CID23191690
Molecular FormulaC5H12NO2+
Molecular Weight118.16 g/mol
Exact Mass118.09
IUPAC Namecarboxy-ethyl-dimethylazanium
SMILESCC[N+](C)(C)C(=O)O
InChIInChI=1S/C5H11NO2/c1-4-6(2,3)5(7)8/h4H2,1-3H3/p+1
InChIKeyKYVYOCSZMWYONN-UHFFFAOYSA-O
XLogP0.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.16
LogP ≤ 50.76
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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Frequently Asked Questions

What is the IUPAC name of carboxy-ethyl-dimethylazanium?
The IUPAC name of carboxy-ethyl-dimethylazanium (CID 23191690) is carboxy-ethyl-dimethylazanium.
What is the SMILES notation for carboxy-ethyl-dimethylazanium?
The canonical SMILES for carboxy-ethyl-dimethylazanium is CC[N+](C)(C)C(=O)O.
What is the InChIKey of carboxy-ethyl-dimethylazanium?
The InChIKey is KYVYOCSZMWYONN-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H11NO2/c1-4-6(2,3)5(7)8/h4H2,1-3H3/p+1.
What are the key properties of carboxy-ethyl-dimethylazanium?
carboxy-ethyl-dimethylazanium has a molecular weight of 118.16 g/mol, XLogP of 0.76, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy-ethyl-dimethylazanium is sourced from PubChem (CID 23191690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).