2-(5-carboxypentanoyloxy)ethyl-diethyl-methylazanium

C13H26NO4+ — CID 177224688

IUPAC2-(5-carboxypentanoyloxy)ethyl-diethyl-methylazanium
SMILESCC[N+](C)(CC)CCOC(=O)CCCCC(=O)O
InChIInChI=1S/C13H25NO4/c1-4-14(3,5-2)10-11-18-13(17)9-7-6-8-12(15)16/h4-11H2,1-3H3/p+1
InChIKeyUVCFMEAAFPGZPG-UHFFFAOYSA-O
MW260.35 g/mol
LogP1.66
Rot. Bonds10

About 2-(5-carboxypentanoyloxy)ethyl-diethyl-methylazanium

2-(5-carboxypentanoyloxy)ethyl-diethyl-methylazanium (PubChem CID 177224688) has the molecular formula C13H26NO4+ and a molecular weight of 260.35 g/mol. Its IUPAC name is 2-(5-carboxypentanoyloxy)ethyl-diethyl-methylazanium.

Molecular Properties

Compound Name2-(5-carboxypentanoyloxy)ethyl-diethyl-methylazanium
PubChem CID177224688
Molecular FormulaC13H26NO4+
Molecular Weight260.35 g/mol
Exact Mass260.19
IUPAC Name2-(5-carboxypentanoyloxy)ethyl-diethyl-methylazanium
SMILESCC[N+](C)(CC)CCOC(=O)CCCCC(=O)O
InChIInChI=1S/C13H25NO4/c1-4-14(3,5-2)10-11-18-13(17)9-7-6-8-12(15)16/h4-11H2,1-3H3/p+1
InChIKeyUVCFMEAAFPGZPG-UHFFFAOYSA-O
XLogP1.66
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(5-carboxypentanoyloxy)ethyl-diethyl-methylazanium 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 2-(5-carboxypentanoyloxy)ethyl-diethyl-methylazanium?
The IUPAC name of 2-(5-carboxypentanoyloxy)ethyl-diethyl-methylazanium (CID 177224688) is 2-(5-carboxypentanoyloxy)ethyl-diethyl-methylazanium.
What is the SMILES notation for 2-(5-carboxypentanoyloxy)ethyl-diethyl-methylazanium?
The canonical SMILES for 2-(5-carboxypentanoyloxy)ethyl-diethyl-methylazanium is CC[N+](C)(CC)CCOC(=O)CCCCC(=O)O.
What is the InChIKey of 2-(5-carboxypentanoyloxy)ethyl-diethyl-methylazanium?
The InChIKey is UVCFMEAAFPGZPG-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H25NO4/c1-4-14(3,5-2)10-11-18-13(17)9-7-6-8-12(15)16/h4-11H2,1-3H3/p+1.
What are the key properties of 2-(5-carboxypentanoyloxy)ethyl-diethyl-methylazanium?
2-(5-carboxypentanoyloxy)ethyl-diethyl-methylazanium has a molecular weight of 260.35 g/mol, XLogP of 1.66, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-carboxypentanoyloxy)ethyl-diethyl-methylazanium is sourced from PubChem (CID 177224688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).