2-phosphono-2-(trimethylazaniumyl)acetate

C5H12NO5P — CID 87278933

IUPAC2-phosphono-2-(trimethylazaniumyl)acetate
SMILESC[N+](C)(C)C(C(=O)[O-])P(=O)(O)O
InChIInChI=1S/C5H12NO5P/c1-6(2,3)4(5(7)8)12(9,10)11/h4H,1-3H3,(H2-,7,8,9,10,11)
InChIKeyUGFXHOPDVBJYAP-UHFFFAOYSA-N
MW197.13 g/mol
LogP-2.05
Rot. Bonds3

About 2-phosphono-2-(trimethylazaniumyl)acetate

2-phosphono-2-(trimethylazaniumyl)acetate (PubChem CID 87278933) has the molecular formula C5H12NO5P and a molecular weight of 197.13 g/mol. Its IUPAC name is 2-phosphono-2-(trimethylazaniumyl)acetate.

Molecular Properties

Compound Name2-phosphono-2-(trimethylazaniumyl)acetate
PubChem CID87278933
Molecular FormulaC5H12NO5P
Molecular Weight197.13 g/mol
Exact Mass197.05
IUPAC Name2-phosphono-2-(trimethylazaniumyl)acetate
SMILESC[N+](C)(C)C(C(=O)[O-])P(=O)(O)O
InChIInChI=1S/C5H12NO5P/c1-6(2,3)4(5(7)8)12(9,10)11/h4H,1-3H3,(H2-,7,8,9,10,11)
InChIKeyUGFXHOPDVBJYAP-UHFFFAOYSA-N
XLogP-2.05
TPSA97.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.13
LogP ≤ 5-2.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Glyphosine
CID 17112
N-(Carboxymethyl)-N-(phosphonomethyl)glycine
CID 80092
N-methyl-N-(phosphonomethyl)glycine
CID 541499
2-[Methyl(phosphono)amino]acetic acid
CID 13042003
Phosphonomethyl iminodiacetic acid hydrate
CID 16213205
Glycine, N-(carboxymethyl)-N-(1,1-diphosphonoethyl)-
CID 108696
N-(2-phosphonoethyl)iminodiacetic acid
CID 23422754
[Carboxy(phosphono)methyl]-trimethylazanium
CID 54351717
Betaine phosphate
CID 100856
N-(diphosphonomethyl)-N-methylglycine
CID 3021114
Betainephosphate
CID 24884198
Carboxymethyl-methyl-(phosphomethyl)azanium
CID 168341399

Frequently Asked Questions

What is the IUPAC name of 2-phosphono-2-(trimethylazaniumyl)acetate?
The IUPAC name of 2-phosphono-2-(trimethylazaniumyl)acetate (CID 87278933) is 2-phosphono-2-(trimethylazaniumyl)acetate.
What is the SMILES notation for 2-phosphono-2-(trimethylazaniumyl)acetate?
The canonical SMILES for 2-phosphono-2-(trimethylazaniumyl)acetate is C[N+](C)(C)C(C(=O)[O-])P(=O)(O)O.
What is the InChIKey of 2-phosphono-2-(trimethylazaniumyl)acetate?
The InChIKey is UGFXHOPDVBJYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12NO5P/c1-6(2,3)4(5(7)8)12(9,10)11/h4H,1-3H3,(H2-,7,8,9,10,11).
What are the key properties of 2-phosphono-2-(trimethylazaniumyl)acetate?
2-phosphono-2-(trimethylazaniumyl)acetate has a molecular weight of 197.13 g/mol, XLogP of -2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phosphono-2-(trimethylazaniumyl)acetate is sourced from PubChem (CID 87278933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).