3-carboxypropyl-[2-(2,2-dimethylbutanoyloxy)ethyl]-dimethylazanium

C14H28NO4+ — CID 59280965

IUPAC3-carboxypropyl-[2-(2,2-dimethylbutanoyloxy)ethyl]-dimethylazanium
SMILESCCC(C)(C)C(=O)OCC[N+](C)(C)CCCC(=O)O
InChIInChI=1S/C14H27NO4/c1-6-14(2,3)13(18)19-11-10-15(4,5)9-7-8-12(16)17/h6-11H2,1-5H3/p+1
InChIKeyWDVJSEXZHMZHIH-UHFFFAOYSA-O
MW274.38 g/mol
LogP1.91
Rot. Bonds9

About 3-carboxypropyl-[2-(2,2-dimethylbutanoyloxy)ethyl]-dimethylazanium

3-carboxypropyl-[2-(2,2-dimethylbutanoyloxy)ethyl]-dimethylazanium (PubChem CID 59280965) has the molecular formula C14H28NO4+ and a molecular weight of 274.38 g/mol. Its IUPAC name is 3-carboxypropyl-[2-(2,2-dimethylbutanoyloxy)ethyl]-dimethylazanium.

Molecular Properties

Compound Name3-carboxypropyl-[2-(2,2-dimethylbutanoyloxy)ethyl]-dimethylazanium
PubChem CID59280965
Molecular FormulaC14H28NO4+
Molecular Weight274.38 g/mol
Exact Mass274.20
IUPAC Name3-carboxypropyl-[2-(2,2-dimethylbutanoyloxy)ethyl]-dimethylazanium
SMILESCCC(C)(C)C(=O)OCC[N+](C)(C)CCCC(=O)O
InChIInChI=1S/C14H27NO4/c1-6-14(2,3)13(18)19-11-10-15(4,5)9-7-8-12(16)17/h6-11H2,1-5H3/p+1
InChIKeyWDVJSEXZHMZHIH-UHFFFAOYSA-O
XLogP1.91
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-carboxypropyl-[2-(2,2-dimethylbutanoyloxy)ethyl]-dimethylazanium?
The IUPAC name of 3-carboxypropyl-[2-(2,2-dimethylbutanoyloxy)ethyl]-dimethylazanium (CID 59280965) is 3-carboxypropyl-[2-(2,2-dimethylbutanoyloxy)ethyl]-dimethylazanium.
What is the SMILES notation for 3-carboxypropyl-[2-(2,2-dimethylbutanoyloxy)ethyl]-dimethylazanium?
The canonical SMILES for 3-carboxypropyl-[2-(2,2-dimethylbutanoyloxy)ethyl]-dimethylazanium is CCC(C)(C)C(=O)OCC[N+](C)(C)CCCC(=O)O.
What is the InChIKey of 3-carboxypropyl-[2-(2,2-dimethylbutanoyloxy)ethyl]-dimethylazanium?
The InChIKey is WDVJSEXZHMZHIH-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H27NO4/c1-6-14(2,3)13(18)19-11-10-15(4,5)9-7-8-12(16)17/h6-11H2,1-5H3/p+1.
What are the key properties of 3-carboxypropyl-[2-(2,2-dimethylbutanoyloxy)ethyl]-dimethylazanium?
3-carboxypropyl-[2-(2,2-dimethylbutanoyloxy)ethyl]-dimethylazanium has a molecular weight of 274.38 g/mol, XLogP of 1.91, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxypropyl-[2-(2,2-dimethylbutanoyloxy)ethyl]-dimethylazanium is sourced from PubChem (CID 59280965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).