2-hydroxyethyl-dimethyl-phosphonooxyazanium

C4H13NO5P+ — CID 178069820

IUPAC2-hydroxyethyl-dimethyl-phosphonooxyazanium
SMILESC[N+](C)(CCO)OP(=O)(O)O
InChIInChI=1S/C4H12NO5P/c1-5(2,3-4-6)10-11(7,8)9/h6H,3-4H2,1-2H3,(H-,7,8,9)/p+1
InChIKeyJCOCIIASESXWOI-UHFFFAOYSA-O
MW186.12 g/mol
LogP-0.92
Rot. Bonds4

About 2-hydroxyethyl-dimethyl-phosphonooxyazanium

2-hydroxyethyl-dimethyl-phosphonooxyazanium (PubChem CID 178069820) has the molecular formula C4H13NO5P+ and a molecular weight of 186.12 g/mol. Its IUPAC name is 2-hydroxyethyl-dimethyl-phosphonooxyazanium.

Molecular Properties

Compound Name2-hydroxyethyl-dimethyl-phosphonooxyazanium
PubChem CID178069820
Molecular FormulaC4H13NO5P+
Molecular Weight186.12 g/mol
Exact Mass186.05
IUPAC Name2-hydroxyethyl-dimethyl-phosphonooxyazanium
SMILESC[N+](C)(CCO)OP(=O)(O)O
InChIInChI=1S/C4H12NO5P/c1-5(2,3-4-6)10-11(7,8)9/h6H,3-4H2,1-2H3,(H-,7,8,9)/p+1
InChIKeyJCOCIIASESXWOI-UHFFFAOYSA-O
XLogP-0.92
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.12
LogP ≤ 5-0.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-dimethyl-phosphonooxyazanium?
The IUPAC name of 2-hydroxyethyl-dimethyl-phosphonooxyazanium (CID 178069820) is 2-hydroxyethyl-dimethyl-phosphonooxyazanium.
What is the SMILES notation for 2-hydroxyethyl-dimethyl-phosphonooxyazanium?
The canonical SMILES for 2-hydroxyethyl-dimethyl-phosphonooxyazanium is C[N+](C)(CCO)OP(=O)(O)O.
What is the InChIKey of 2-hydroxyethyl-dimethyl-phosphonooxyazanium?
The InChIKey is JCOCIIASESXWOI-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H12NO5P/c1-5(2,3-4-6)10-11(7,8)9/h6H,3-4H2,1-2H3,(H-,7,8,9)/p+1.
What are the key properties of 2-hydroxyethyl-dimethyl-phosphonooxyazanium?
2-hydroxyethyl-dimethyl-phosphonooxyazanium has a molecular weight of 186.12 g/mol, XLogP of -0.92, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-dimethyl-phosphonooxyazanium is sourced from PubChem (CID 178069820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).