[carboxy(phosphono)methyl]-trimethylazanium

C5H13NO5P+ — CID 54351717

IUPAC[carboxy(phosphono)methyl]-trimethylazanium
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)/p+1
InChIKeyUGFXHOPDVBJYAP-UHFFFAOYSA-O
MW198.13 g/mol
LogP-0.72
Rot. Bonds3

About [carboxy(phosphono)methyl]-trimethylazanium

[carboxy(phosphono)methyl]-trimethylazanium (PubChem CID 54351717) has the molecular formula C5H13NO5P+ and a molecular weight of 198.13 g/mol. Its IUPAC name is [carboxy(phosphono)methyl]-trimethylazanium.

Molecular Properties

Compound Name[carboxy(phosphono)methyl]-trimethylazanium
PubChem CID54351717
Molecular FormulaC5H13NO5P+
Molecular Weight198.13 g/mol
Exact Mass198.05
IUPAC Name[carboxy(phosphono)methyl]-trimethylazanium
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)/p+1
InChIKeyUGFXHOPDVBJYAP-UHFFFAOYSA-O
XLogP-0.72
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.13
LogP ≤ 5-0.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-[N-(phosphonomethyl)acetamido]acetic acid
CID 23510850
2-[Methyl(phosphono)amino]acetic acid
CID 13042003
Phosphonomethyl iminodiacetic acid hydrate
CID 16213205
Glycine, N-(carboxymethyl)-N-(1,1-diphosphonoethyl)-
CID 108696
N-phosphonoiminodiacetic acid
CID 23045816
N-(2-phosphonoethyl)iminodiacetic acid
CID 23422754
Phosphobetaine
CID 87278933
N-(phosphorylmethyl)imino-diacetic acid
CID 129748379
Glycine, N-(carboxymethyl)-N-(1,1-diphosphonoethyl)-, potassium zinc salt (1:?:?)
CID 126843280

Frequently Asked Questions

What is the IUPAC name of [carboxy(phosphono)methyl]-trimethylazanium?
The IUPAC name of [carboxy(phosphono)methyl]-trimethylazanium (CID 54351717) is [carboxy(phosphono)methyl]-trimethylazanium.
What is the SMILES notation for [carboxy(phosphono)methyl]-trimethylazanium?
The canonical SMILES for [carboxy(phosphono)methyl]-trimethylazanium is C[N+](C)(C)C(C(=O)O)P(=O)(O)O.
What is the InChIKey of [carboxy(phosphono)methyl]-trimethylazanium?
The InChIKey is UGFXHOPDVBJYAP-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of [carboxy(phosphono)methyl]-trimethylazanium?
[carboxy(phosphono)methyl]-trimethylazanium has a molecular weight of 198.13 g/mol, XLogP of -0.72, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [carboxy(phosphono)methyl]-trimethylazanium is sourced from PubChem (CID 54351717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).