2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethyl-(2-carboxyethyl)-dimethylazanium

C19H38NO4+ — CID 122576947

IUPAC2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethyl-(2-carboxyethyl)-dimethylazanium
SMILESCC(C)(C)CC(C)(C(=O)OCC[N+](C)(C)CCC(=O)O)C(C)(C)C
InChIInChI=1S/C19H37NO4/c1-17(2,3)14-19(7,18(4,5)6)16(23)24-13-12-20(8,9)11-10-15(21)22/h10-14H2,1-9H3/p+1
InChIKeyPZJLCZHAYQSLOP-UHFFFAOYSA-O
MW344.52 g/mol
LogP3.57
Rot. Bonds8

About 2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethyl-(2-carboxyethyl)-dimethylazanium

2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethyl-(2-carboxyethyl)-dimethylazanium (PubChem CID 122576947) has the molecular formula C19H38NO4+ and a molecular weight of 344.52 g/mol. Its IUPAC name is 2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethyl-(2-carboxyethyl)-dimethylazanium.

Molecular Properties

Compound Name2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethyl-(2-carboxyethyl)-dimethylazanium
PubChem CID122576947
Molecular FormulaC19H38NO4+
Molecular Weight344.52 g/mol
Exact Mass344.28
IUPAC Name2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethyl-(2-carboxyethyl)-dimethylazanium
SMILESCC(C)(C)CC(C)(C(=O)OCC[N+](C)(C)CCC(=O)O)C(C)(C)C
InChIInChI=1S/C19H37NO4/c1-17(2,3)14-19(7,18(4,5)6)16(23)24-13-12-20(8,9)11-10-15(21)22/h10-14H2,1-9H3/p+1
InChIKeyPZJLCZHAYQSLOP-UHFFFAOYSA-O
XLogP3.57
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.52
LogP ≤ 53.57
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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Related Compounds

4-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethoxy]-4-oxobutanoic acid
CID 89151668
2-hydroxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 87664752
2-carboxyethyl-dimethyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]azanium
CID 134551572
2-formyloxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 89423770
hexyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 87451205
3-[dimethyl(propan-2-yl)-λ4-sulfanyl]propyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 146492353
[3-(1-methylcyclohexyl)oxy-3-oxopropyl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 70888829
3-(methanesulfonamido)propyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 118348646
carboxymethyl-dimethyl-[2-(2,2,3-trimethylbutanoyloxy)ethyl]azanium
CID 59753071
4-[2-(2,2-dimethylpropanoyloxy)ethyl-dimethylazaniumyl]butanoate
CID 134252110
3-[dimethyl-[2-(2,2,3,3-tetramethylbutanoyloxy)ethyl]azaniumyl]propane-1-sulfonate
CID 20759324
2,3,3-trimethylbutan-2-yl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 59862030

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethyl-(2-carboxyethyl)-dimethylazanium?
The IUPAC name of 2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethyl-(2-carboxyethyl)-dimethylazanium (CID 122576947) is 2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethyl-(2-carboxyethyl)-dimethylazanium.
What is the SMILES notation for 2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethyl-(2-carboxyethyl)-dimethylazanium?
The canonical SMILES for 2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethyl-(2-carboxyethyl)-dimethylazanium is CC(C)(C)CC(C)(C(=O)OCC[N+](C)(C)CCC(=O)O)C(C)(C)C.
What is the InChIKey of 2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethyl-(2-carboxyethyl)-dimethylazanium?
The InChIKey is PZJLCZHAYQSLOP-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H37NO4/c1-17(2,3)14-19(7,18(4,5)6)16(23)24-13-12-20(8,9)11-10-15(21)22/h10-14H2,1-9H3/p+1.
What are the key properties of 2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethyl-(2-carboxyethyl)-dimethylazanium?
2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethyl-(2-carboxyethyl)-dimethylazanium has a molecular weight of 344.52 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethyl-(2-carboxyethyl)-dimethylazanium is sourced from PubChem (CID 122576947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).