2,2-bis(hydroxymethyl)propane-1,3-diol;2-(trimethylazaniumyl)acetate

C10H23NO6 — CID 19431176

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;2-(trimethylazaniumyl)acetate
SMILESC[N+](C)(C)CC(=O)[O-].OCC(CO)(CO)CO
InChIInChI=1S/C5H11NO2.C5H12O4/c1-6(2,3)4-5(7)8;6-1-5(2-7,3-8)4-9/h4H2,1-3H3;6-9H,1-4H2
InChIKeyHPILRNBCWQGNEF-UHFFFAOYSA-N
MW253.29 g/mol
LogP-3.62
Rot. Bonds6

About 2,2-bis(hydroxymethyl)propane-1,3-diol;2-(trimethylazaniumyl)acetate

2,2-bis(hydroxymethyl)propane-1,3-diol;2-(trimethylazaniumyl)acetate (PubChem CID 19431176) has the molecular formula C10H23NO6 and a molecular weight of 253.29 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;2-(trimethylazaniumyl)acetate.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;2-(trimethylazaniumyl)acetate
PubChem CID19431176
Molecular FormulaC10H23NO6
Molecular Weight253.29 g/mol
Exact Mass253.15
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;2-(trimethylazaniumyl)acetate
SMILESC[N+](C)(C)CC(=O)[O-].OCC(CO)(CO)CO
InChIInChI=1S/C5H11NO2.C5H12O4/c1-6(2,3)4-5(7)8;6-1-5(2-7,3-8)4-9/h4H2,1-3H3;6-9H,1-4H2
InChIKeyHPILRNBCWQGNEF-UHFFFAOYSA-N
XLogP-3.62
TPSA121.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 5-3.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[tri((113C)methyl)azaniumyl]acetate
CID 171379439
azane;2-(trimethylazaniumyl)acetate
CID 19995695
sulfanium 2-(trimethylazaniumyl)acetate
CID 22046245
formonitrile;2-(trimethylazaniumyl)acetate
CID 173415938
butane;2-(trimethylazaniumyl)acetate
CID 129220851
dimethylazanium;2-(trimethylazaniumyl)acetate
CID 22558275
CID 135390032
CID 135390032
2-amino-2-methylpropanoic acid;2-(trimethylazaniumyl)acetate
CID 155168121
2-[carbamoyl(dimethyl)azaniumyl]acetate
CID 87750916
butanoic acid;2-(trimethylazaniumyl)acetate
CID 173357806
hexadecanoate;2-(trimethylazaniumyl)acetate
CID 22242455
2-(dimethylamino)propanoic acid;2-(trimethylazaniumyl)acetate
CID 166644612

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;2-(trimethylazaniumyl)acetate?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;2-(trimethylazaniumyl)acetate (CID 19431176) is 2,2-bis(hydroxymethyl)propane-1,3-diol;2-(trimethylazaniumyl)acetate.
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;2-(trimethylazaniumyl)acetate?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;2-(trimethylazaniumyl)acetate is C[N+](C)(C)CC(=O)[O-].OCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;2-(trimethylazaniumyl)acetate?
The InChIKey is HPILRNBCWQGNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2.C5H12O4/c1-6(2,3)4-5(7)8;6-1-5(2-7,3-8)4-9/h4H2,1-3H3;6-9H,1-4H2.
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;2-(trimethylazaniumyl)acetate?
2,2-bis(hydroxymethyl)propane-1,3-diol;2-(trimethylazaniumyl)acetate has a molecular weight of 253.29 g/mol, XLogP of -3.62, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;2-(trimethylazaniumyl)acetate is sourced from PubChem (CID 19431176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).