2-carboxyethenyl-ethyl-dimethylazanium

C7H14NO2+ — CID 54336567

IUPAC2-carboxyethenyl-ethyl-dimethylazanium
SMILESCC[N+](C)(C)C=CC(=O)O
InChIInChI=1S/C7H13NO2/c1-4-8(2,3)6-5-7(9)10/h5-6H,4H2,1-3H3/p+1
InChIKeyUTSNCGJQPHWWSU-UHFFFAOYSA-O
MW144.19 g/mol
LogP0.68
Rot. Bonds3

About 2-carboxyethenyl-ethyl-dimethylazanium

2-carboxyethenyl-ethyl-dimethylazanium (PubChem CID 54336567) has the molecular formula C7H14NO2+ and a molecular weight of 144.19 g/mol. Its IUPAC name is 2-carboxyethenyl-ethyl-dimethylazanium.

Molecular Properties

Compound Name2-carboxyethenyl-ethyl-dimethylazanium
PubChem CID54336567
Molecular FormulaC7H14NO2+
Molecular Weight144.19 g/mol
Exact Mass144.10
IUPAC Name2-carboxyethenyl-ethyl-dimethylazanium
SMILESCC[N+](C)(C)C=CC(=O)O
InChIInChI=1S/C7H13NO2/c1-4-8(2,3)6-5-7(9)10/h5-6H,4H2,1-3H3/p+1
InChIKeyUTSNCGJQPHWWSU-UHFFFAOYSA-O
XLogP0.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.19
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-carboxyethenyl-ethyl-dimethylazanium?
The IUPAC name of 2-carboxyethenyl-ethyl-dimethylazanium (CID 54336567) is 2-carboxyethenyl-ethyl-dimethylazanium.
What is the SMILES notation for 2-carboxyethenyl-ethyl-dimethylazanium?
The canonical SMILES for 2-carboxyethenyl-ethyl-dimethylazanium is CC[N+](C)(C)C=CC(=O)O.
What is the InChIKey of 2-carboxyethenyl-ethyl-dimethylazanium?
The InChIKey is UTSNCGJQPHWWSU-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H13NO2/c1-4-8(2,3)6-5-7(9)10/h5-6H,4H2,1-3H3/p+1.
What are the key properties of 2-carboxyethenyl-ethyl-dimethylazanium?
2-carboxyethenyl-ethyl-dimethylazanium has a molecular weight of 144.19 g/mol, XLogP of 0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyethenyl-ethyl-dimethylazanium is sourced from PubChem (CID 54336567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).