2-[2-(carboxymethyl)-3-hydroxy-3,4-dimethylpentanoyl]oxyethyl-trimethylazanium

C14H28NO5+ — CID 91037347

IUPAC2-[2-(carboxymethyl)-3-hydroxy-3,4-dimethylpentanoyl]oxyethyl-trimethylazanium
SMILESCC(C)C(C)(O)C(CC(=O)O)C(=O)OCC[N+](C)(C)C
InChIInChI=1S/C14H27NO5/c1-10(2)14(3,19)11(9-12(16)17)13(18)20-8-7-15(4,5)6/h10-11,19H,7-9H2,1-6H3/p+1
InChIKeyBBGGSTKHVIMALD-UHFFFAOYSA-O
MW290.38 g/mol
LogP0.73
Rot. Bonds8

About 2-[2-(carboxymethyl)-3-hydroxy-3,4-dimethylpentanoyl]oxyethyl-trimethylazanium

2-[2-(carboxymethyl)-3-hydroxy-3,4-dimethylpentanoyl]oxyethyl-trimethylazanium (PubChem CID 91037347) has the molecular formula C14H28NO5+ and a molecular weight of 290.38 g/mol. Its IUPAC name is 2-[2-(carboxymethyl)-3-hydroxy-3,4-dimethylpentanoyl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[2-(carboxymethyl)-3-hydroxy-3,4-dimethylpentanoyl]oxyethyl-trimethylazanium
PubChem CID91037347
Molecular FormulaC14H28NO5+
Molecular Weight290.38 g/mol
Exact Mass290.20
IUPAC Name2-[2-(carboxymethyl)-3-hydroxy-3,4-dimethylpentanoyl]oxyethyl-trimethylazanium
SMILESCC(C)C(C)(O)C(CC(=O)O)C(=O)OCC[N+](C)(C)C
InChIInChI=1S/C14H27NO5/c1-10(2)14(3,19)11(9-12(16)17)13(18)20-8-7-15(4,5)6/h10-11,19H,7-9H2,1-6H3/p+1
InChIKeyBBGGSTKHVIMALD-UHFFFAOYSA-O
XLogP0.73
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-[2-(carboxymethyl)-3-hydroxy-3,4-dimethylpentanoyl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[2-(carboxymethyl)-3-hydroxy-3,4-dimethylpentanoyl]oxyethyl-trimethylazanium (CID 91037347) is 2-[2-(carboxymethyl)-3-hydroxy-3,4-dimethylpentanoyl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[2-(carboxymethyl)-3-hydroxy-3,4-dimethylpentanoyl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[2-(carboxymethyl)-3-hydroxy-3,4-dimethylpentanoyl]oxyethyl-trimethylazanium is CC(C)C(C)(O)C(CC(=O)O)C(=O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[2-(carboxymethyl)-3-hydroxy-3,4-dimethylpentanoyl]oxyethyl-trimethylazanium?
The InChIKey is BBGGSTKHVIMALD-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H27NO5/c1-10(2)14(3,19)11(9-12(16)17)13(18)20-8-7-15(4,5)6/h10-11,19H,7-9H2,1-6H3/p+1.
What are the key properties of 2-[2-(carboxymethyl)-3-hydroxy-3,4-dimethylpentanoyl]oxyethyl-trimethylazanium?
2-[2-(carboxymethyl)-3-hydroxy-3,4-dimethylpentanoyl]oxyethyl-trimethylazanium has a molecular weight of 290.38 g/mol, XLogP of 0.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(carboxymethyl)-3-hydroxy-3,4-dimethylpentanoyl]oxyethyl-trimethylazanium is sourced from PubChem (CID 91037347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).