bis(hydroxymethyl)-dimethylazanium

C4H12NO2+ — CID 18715983

IUPACbis(hydroxymethyl)-dimethylazanium
SMILESC[N+](C)(CO)CO
InChIInChI=1S/C4H12NO2/c1-5(2,3-6)4-7/h6-7H,3-4H2,1-2H3/q+1
InChIKeyCACGQWOKFKEXLP-UHFFFAOYSA-N
MW106.14 g/mol
LogP-1.04
Rot. Bonds2

About bis(hydroxymethyl)-dimethylazanium

bis(hydroxymethyl)-dimethylazanium (PubChem CID 18715983) has the molecular formula C4H12NO2+ and a molecular weight of 106.14 g/mol. Its IUPAC name is bis(hydroxymethyl)-dimethylazanium.

Molecular Properties

Compound Namebis(hydroxymethyl)-dimethylazanium
PubChem CID18715983
Molecular FormulaC4H12NO2+
Molecular Weight106.14 g/mol
Exact Mass106.09
IUPAC Namebis(hydroxymethyl)-dimethylazanium
SMILESC[N+](C)(CO)CO
InChIInChI=1S/C4H12NO2/c1-5(2,3-6)4-7/h6-7H,3-4H2,1-2H3/q+1
InChIKeyCACGQWOKFKEXLP-UHFFFAOYSA-N
XLogP-1.04
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500106.14
LogP ≤ 5-1.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(hydroxymethyl)-dimethylazanium?
The IUPAC name of bis(hydroxymethyl)-dimethylazanium (CID 18715983) is bis(hydroxymethyl)-dimethylazanium.
What is the SMILES notation for bis(hydroxymethyl)-dimethylazanium?
The canonical SMILES for bis(hydroxymethyl)-dimethylazanium is C[N+](C)(CO)CO.
What is the InChIKey of bis(hydroxymethyl)-dimethylazanium?
The InChIKey is CACGQWOKFKEXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H12NO2/c1-5(2,3-6)4-7/h6-7H,3-4H2,1-2H3/q+1.
What are the key properties of bis(hydroxymethyl)-dimethylazanium?
bis(hydroxymethyl)-dimethylazanium has a molecular weight of 106.14 g/mol, XLogP of -1.04, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(hydroxymethyl)-dimethylazanium is sourced from PubChem (CID 18715983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).