(3-hydroxy-3,3-diphosphonopropyl)azanium

C3H12NO7P2+ — CID 5276524

IUPAC(3-hydroxy-3,3-diphosphonopropyl)azanium
SMILES[NH3+]CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C3H11NO7P2/c4-2-1-3(5,12(6,7)8)13(9,10)11/h5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11)/p+1
InChIKeyWRUUGTRCQOWXEG-UHFFFAOYSA-O
MW236.08 g/mol
LogP-2.38
Rot. Bonds4

About (3-hydroxy-3,3-diphosphonopropyl)azanium

(3-hydroxy-3,3-diphosphonopropyl)azanium (PubChem CID 5276524) has the molecular formula C3H12NO7P2+ and a molecular weight of 236.08 g/mol. Its IUPAC name is (3-hydroxy-3,3-diphosphonopropyl)azanium.

Molecular Properties

Compound Name(3-hydroxy-3,3-diphosphonopropyl)azanium
PubChem CID5276524
Molecular FormulaC3H12NO7P2+
Molecular Weight236.08 g/mol
Exact Mass236.01
IUPAC Name(3-hydroxy-3,3-diphosphonopropyl)azanium
SMILES[NH3+]CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C3H11NO7P2/c4-2-1-3(5,12(6,7)8)13(9,10)11/h5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11)/p+1
InChIKeyWRUUGTRCQOWXEG-UHFFFAOYSA-O
XLogP-2.38
TPSA162.93 Ų
H-Bond Donors6
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500236.08
LogP ≤ 5-2.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-3,3-diphosphonopropyl)azanium?
The IUPAC name of (3-hydroxy-3,3-diphosphonopropyl)azanium (CID 5276524) is (3-hydroxy-3,3-diphosphonopropyl)azanium.
What is the SMILES notation for (3-hydroxy-3,3-diphosphonopropyl)azanium?
The canonical SMILES for (3-hydroxy-3,3-diphosphonopropyl)azanium is [NH3+]CCC(O)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of (3-hydroxy-3,3-diphosphonopropyl)azanium?
The InChIKey is WRUUGTRCQOWXEG-UHFFFAOYSA-O. The full InChI is InChI=1S/C3H11NO7P2/c4-2-1-3(5,12(6,7)8)13(9,10)11/h5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11)/p+1.
What are the key properties of (3-hydroxy-3,3-diphosphonopropyl)azanium?
(3-hydroxy-3,3-diphosphonopropyl)azanium has a molecular weight of 236.08 g/mol, XLogP of -2.38, 4 rotatable bonds, 6 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-3,3-diphosphonopropyl)azanium is sourced from PubChem (CID 5276524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).