(2-hydroxy-2-phenyl-2-phosphonoethyl)-trimethylazanium

C11H19NO4P+ — CID 70288650

IUPAC(2-hydroxy-2-phenyl-2-phosphonoethyl)-trimethylazanium
SMILESC[N+](C)(C)CC(O)(c1ccccc1)P(=O)(O)O
InChIInChI=1S/C11H18NO4P/c1-12(2,3)9-11(13,17(14,15)16)10-7-5-4-6-8-10/h4-8,13H,9H2,1-3H3,(H-,14,15,16)/p+1
InChIKeyDCUUZAPKZDWFQY-UHFFFAOYSA-O
MW260.25 g/mol
LogP0.72
Rot. Bonds4

About (2-hydroxy-2-phenyl-2-phosphonoethyl)-trimethylazanium

(2-hydroxy-2-phenyl-2-phosphonoethyl)-trimethylazanium (PubChem CID 70288650) has the molecular formula C11H19NO4P+ and a molecular weight of 260.25 g/mol. Its IUPAC name is (2-hydroxy-2-phenyl-2-phosphonoethyl)-trimethylazanium.

Molecular Properties

Compound Name(2-hydroxy-2-phenyl-2-phosphonoethyl)-trimethylazanium
PubChem CID70288650
Molecular FormulaC11H19NO4P+
Molecular Weight260.25 g/mol
Exact Mass260.10
IUPAC Name(2-hydroxy-2-phenyl-2-phosphonoethyl)-trimethylazanium
SMILESC[N+](C)(C)CC(O)(c1ccccc1)P(=O)(O)O
InChIInChI=1S/C11H18NO4P/c1-12(2,3)9-11(13,17(14,15)16)10-7-5-4-6-8-10/h4-8,13H,9H2,1-3H3,(H-,14,15,16)/p+1
InChIKeyDCUUZAPKZDWFQY-UHFFFAOYSA-O
XLogP0.72
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 50.72
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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Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-2-phenyl-2-phosphonoethyl)-trimethylazanium?
The IUPAC name of (2-hydroxy-2-phenyl-2-phosphonoethyl)-trimethylazanium (CID 70288650) is (2-hydroxy-2-phenyl-2-phosphonoethyl)-trimethylazanium.
What is the SMILES notation for (2-hydroxy-2-phenyl-2-phosphonoethyl)-trimethylazanium?
The canonical SMILES for (2-hydroxy-2-phenyl-2-phosphonoethyl)-trimethylazanium is C[N+](C)(C)CC(O)(c1ccccc1)P(=O)(O)O.
What is the InChIKey of (2-hydroxy-2-phenyl-2-phosphonoethyl)-trimethylazanium?
The InChIKey is DCUUZAPKZDWFQY-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H18NO4P/c1-12(2,3)9-11(13,17(14,15)16)10-7-5-4-6-8-10/h4-8,13H,9H2,1-3H3,(H-,14,15,16)/p+1.
What are the key properties of (2-hydroxy-2-phenyl-2-phosphonoethyl)-trimethylazanium?
(2-hydroxy-2-phenyl-2-phosphonoethyl)-trimethylazanium has a molecular weight of 260.25 g/mol, XLogP of 0.72, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-2-phenyl-2-phosphonoethyl)-trimethylazanium is sourced from PubChem (CID 70288650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).