carboxymethyl-dimethyl-[2-(2,2,3-trimethylbutanoyloxy)ethyl]azanium

C13H26NO4+ — CID 59753071

IUPACcarboxymethyl-dimethyl-[2-(2,2,3-trimethylbutanoyloxy)ethyl]azanium
SMILESCC(C)C(C)(C)C(=O)OCC[N+](C)(C)CC(=O)O
InChIInChI=1S/C13H25NO4/c1-10(2)13(3,4)12(17)18-8-7-14(5,6)9-11(15)16/h10H,7-9H2,1-6H3/p+1
InChIKeyBEZQLRYAOZEQKW-UHFFFAOYSA-O
MW260.35 g/mol
LogP1.37
Rot. Bonds7

About carboxymethyl-dimethyl-[2-(2,2,3-trimethylbutanoyloxy)ethyl]azanium

carboxymethyl-dimethyl-[2-(2,2,3-trimethylbutanoyloxy)ethyl]azanium (PubChem CID 59753071) has the molecular formula C13H26NO4+ and a molecular weight of 260.35 g/mol. Its IUPAC name is carboxymethyl-dimethyl-[2-(2,2,3-trimethylbutanoyloxy)ethyl]azanium.

Molecular Properties

Compound Namecarboxymethyl-dimethyl-[2-(2,2,3-trimethylbutanoyloxy)ethyl]azanium
PubChem CID59753071
Molecular FormulaC13H26NO4+
Molecular Weight260.35 g/mol
Exact Mass260.19
IUPAC Namecarboxymethyl-dimethyl-[2-(2,2,3-trimethylbutanoyloxy)ethyl]azanium
SMILESCC(C)C(C)(C)C(=O)OCC[N+](C)(C)CC(=O)O
InChIInChI=1S/C13H25NO4/c1-10(2)13(3,4)12(17)18-8-7-14(5,6)9-11(15)16/h10H,7-9H2,1-6H3/p+1
InChIKeyBEZQLRYAOZEQKW-UHFFFAOYSA-O
XLogP1.37
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 51.37
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

3-[hydroxy(oxidooxy)phosphoryl]propyl-dimethyl-[2-(2,2,3-trimethylbutanoyloxy)ethyl]azanium
CID 59105467
carboxymethyl-(2-methoxyethyl)-dimethylazanium
CID 118019684
2-(2-hydroxyethoxy)ethyl 2,2,3-trimethylbutanoate
CID 89246504
2-[2-bromo-5-(2-hydroxyethylcarbamoyl)-8-methoxy-2,7,7-trimethyl-8-oxooctanoyl]oxyethyl-(carboxymethyl)-dimethylazanium
CID 129148850
carboxymethyl-[2-(2-methoxyethoxy)ethyl]-dimethylazanium
CID 146852079
2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethyl-(2-carboxyethyl)-dimethylazanium
CID 122576947
4-aminobutyl-(carboxymethyl)-dimethylazanium
CID 151662160
3-[di(propan-2-yl)-propoxysilyl]propyl 2,2,3-trimethylbutanoate;methane
CID 159916386
2-[2-(carboxymethyl)-3-hydroxy-3,4-dimethylpentanoyl]oxyethyl-trimethylazanium
CID 91037347
3-butoxycarbonyl-3,4-dimethylpentanoic acid
CID 126712682
6-(2-hydroxyethoxy)-4,5,5-trimethyl-6-oxohexanoic acid
CID 88734161
carboxymethyl-dimethyl-(3-prop-2-enoyloxypropyl)azanium
CID 135274057

Frequently Asked Questions

What is the IUPAC name of carboxymethyl-dimethyl-[2-(2,2,3-trimethylbutanoyloxy)ethyl]azanium?
The IUPAC name of carboxymethyl-dimethyl-[2-(2,2,3-trimethylbutanoyloxy)ethyl]azanium (CID 59753071) is carboxymethyl-dimethyl-[2-(2,2,3-trimethylbutanoyloxy)ethyl]azanium.
What is the SMILES notation for carboxymethyl-dimethyl-[2-(2,2,3-trimethylbutanoyloxy)ethyl]azanium?
The canonical SMILES for carboxymethyl-dimethyl-[2-(2,2,3-trimethylbutanoyloxy)ethyl]azanium is CC(C)C(C)(C)C(=O)OCC[N+](C)(C)CC(=O)O.
What is the InChIKey of carboxymethyl-dimethyl-[2-(2,2,3-trimethylbutanoyloxy)ethyl]azanium?
The InChIKey is BEZQLRYAOZEQKW-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H25NO4/c1-10(2)13(3,4)12(17)18-8-7-14(5,6)9-11(15)16/h10H,7-9H2,1-6H3/p+1.
What are the key properties of carboxymethyl-dimethyl-[2-(2,2,3-trimethylbutanoyloxy)ethyl]azanium?
carboxymethyl-dimethyl-[2-(2,2,3-trimethylbutanoyloxy)ethyl]azanium has a molecular weight of 260.35 g/mol, XLogP of 1.37, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-dimethyl-[2-(2,2,3-trimethylbutanoyloxy)ethyl]azanium is sourced from PubChem (CID 59753071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).