dimethyl(2-phosphonooxyethyl)azanium

C4H13NO4P+ — CID 147104590

IUPACdimethyl(2-phosphonooxyethyl)azanium
SMILESC[NH+](C)CCOP(=O)(O)O
InChIInChI=1S/C4H12NO4P/c1-5(2)3-4-9-10(6,7)8/h3-4H2,1-2H3,(H2,6,7,8)/p+1
InChIKeyBLHVJAAEHMLMOI-UHFFFAOYSA-O
MW170.12 g/mol
LogP-1.76
Rot. Bonds4

About dimethyl(2-phosphonooxyethyl)azanium

dimethyl(2-phosphonooxyethyl)azanium (PubChem CID 147104590) has the molecular formula C4H13NO4P+ and a molecular weight of 170.12 g/mol. Its IUPAC name is dimethyl(2-phosphonooxyethyl)azanium.

Molecular Properties

Compound Namedimethyl(2-phosphonooxyethyl)azanium
PubChem CID147104590
Molecular FormulaC4H13NO4P+
Molecular Weight170.12 g/mol
Exact Mass170.06
IUPAC Namedimethyl(2-phosphonooxyethyl)azanium
SMILESC[NH+](C)CCOP(=O)(O)O
InChIInChI=1S/C4H12NO4P/c1-5(2)3-4-9-10(6,7)8/h3-4H2,1-2H3,(H2,6,7,8)/p+1
InChIKeyBLHVJAAEHMLMOI-UHFFFAOYSA-O
XLogP-1.76
TPSA71.20 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.12
LogP ≤ 5-1.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl(2-phosphonooxyethyl)azanium?
The IUPAC name of dimethyl(2-phosphonooxyethyl)azanium (CID 147104590) is dimethyl(2-phosphonooxyethyl)azanium.
What is the SMILES notation for dimethyl(2-phosphonooxyethyl)azanium?
The canonical SMILES for dimethyl(2-phosphonooxyethyl)azanium is C[NH+](C)CCOP(=O)(O)O.
What is the InChIKey of dimethyl(2-phosphonooxyethyl)azanium?
The InChIKey is BLHVJAAEHMLMOI-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H12NO4P/c1-5(2)3-4-9-10(6,7)8/h3-4H2,1-2H3,(H2,6,7,8)/p+1.
What are the key properties of dimethyl(2-phosphonooxyethyl)azanium?
dimethyl(2-phosphonooxyethyl)azanium has a molecular weight of 170.12 g/mol, XLogP of -1.76, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl(2-phosphonooxyethyl)azanium is sourced from PubChem (CID 147104590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).