carboxymethyl(trimethyl)azanium

C5H12NO2+ — CID 248

IUPACcarboxymethyl(trimethyl)azanium
SMILESC[N+](C)(C)CC(=O)O
InChIInChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3/p+1
InChIKeyKWIUHFFTVRNATP-UHFFFAOYSA-O
MW118.16 g/mol
LogP-0.22
Rot. Bonds2

About carboxymethyl(trimethyl)azanium

carboxymethyl(trimethyl)azanium (PubChem CID 248) has the molecular formula C5H12NO2+ and a molecular weight of 118.16 g/mol. Its IUPAC name is carboxymethyl(trimethyl)azanium.

Molecular Properties

Compound Namecarboxymethyl(trimethyl)azanium
PubChem CID248
Molecular FormulaC5H12NO2+
Molecular Weight118.16 g/mol
Exact Mass118.09
IUPAC Namecarboxymethyl(trimethyl)azanium
SMILESC[N+](C)(C)CC(=O)O
InChIInChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3/p+1
InChIKeyKWIUHFFTVRNATP-UHFFFAOYSA-O
XLogP-0.22
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.16
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 carboxymethyl(trimethyl)azanium?
The IUPAC name of carboxymethyl(trimethyl)azanium (CID 248) is carboxymethyl(trimethyl)azanium.
What is the SMILES notation for carboxymethyl(trimethyl)azanium?
The canonical SMILES for carboxymethyl(trimethyl)azanium is C[N+](C)(C)CC(=O)O.
What is the InChIKey of carboxymethyl(trimethyl)azanium?
The InChIKey is KWIUHFFTVRNATP-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3/p+1.
What are the key properties of carboxymethyl(trimethyl)azanium?
carboxymethyl(trimethyl)azanium has a molecular weight of 118.16 g/mol, XLogP of -0.22, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl(trimethyl)azanium is sourced from PubChem (CID 248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).