[3-hydroxy-4,5,6-tris(hydroxymethyl)-2-pyridinyl]methyl-triphenylphosphanium;chloride;hydrochloride

C27H28Cl2NO4P — CID 71723467

IUPAC[3-hydroxy-4,5,6-tris(hydroxymethyl)-2-pyridinyl]methyl-triphenylphosphanium;chloride;hydrochloride
SMILESCl.OCc1nc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(O)c(CO)c1CO.[Cl-]
InChIInChI=1S/C27H26NO4P.2ClH/c29-16-23-24(17-30)27(32)26(28-25(23)18-31)19-33(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22;;/h1-15,29-31H,16-19H2;2*1H
InChIKeyPXDHIWFENUZHIJ-UHFFFAOYSA-N
MW532.40 g/mol
LogP0.18
Rot. Bonds8

About [3-hydroxy-4,5,6-tris(hydroxymethyl)-2-pyridinyl]methyl-triphenylphosphanium;chloride;hydrochloride

[3-hydroxy-4,5,6-tris(hydroxymethyl)-2-pyridinyl]methyl-triphenylphosphanium;chloride;hydrochloride (PubChem CID 71723467) has the molecular formula C27H28Cl2NO4P and a molecular weight of 532.40 g/mol. Its IUPAC name is [3-hydroxy-4,5,6-tris(hydroxymethyl)-2-pyridinyl]methyl-triphenylphosphanium;chloride;hydrochloride.

Molecular Properties

Compound Name[3-hydroxy-4,5,6-tris(hydroxymethyl)-2-pyridinyl]methyl-triphenylphosphanium;chloride;hydrochloride
PubChem CID71723467
Molecular FormulaC27H28Cl2NO4P
Molecular Weight532.40 g/mol
Exact Mass531.11
IUPAC Name[3-hydroxy-4,5,6-tris(hydroxymethyl)-2-pyridinyl]methyl-triphenylphosphanium;chloride;hydrochloride
SMILESCl.OCc1nc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(O)c(CO)c1CO.[Cl-]
InChIInChI=1S/C27H26NO4P.2ClH/c29-16-23-24(17-30)27(32)26(28-25(23)18-31)19-33(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22;;/h1-15,29-31H,16-19H2;2*1H
InChIKeyPXDHIWFENUZHIJ-UHFFFAOYSA-N
XLogP0.18
TPSA93.81 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.40
LogP ≤ 50.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-4,5,6-tris(hydroxymethyl)-2-pyridinyl]methyl-triphenylphosphanium;chloride;hydrochloride?
The IUPAC name of [3-hydroxy-4,5,6-tris(hydroxymethyl)-2-pyridinyl]methyl-triphenylphosphanium;chloride;hydrochloride (CID 71723467) is [3-hydroxy-4,5,6-tris(hydroxymethyl)-2-pyridinyl]methyl-triphenylphosphanium;chloride;hydrochloride.
What is the SMILES notation for [3-hydroxy-4,5,6-tris(hydroxymethyl)-2-pyridinyl]methyl-triphenylphosphanium;chloride;hydrochloride?
The canonical SMILES for [3-hydroxy-4,5,6-tris(hydroxymethyl)-2-pyridinyl]methyl-triphenylphosphanium;chloride;hydrochloride is Cl.OCc1nc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(O)c(CO)c1CO.[Cl-].
What is the InChIKey of [3-hydroxy-4,5,6-tris(hydroxymethyl)-2-pyridinyl]methyl-triphenylphosphanium;chloride;hydrochloride?
The InChIKey is PXDHIWFENUZHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26NO4P.2ClH/c29-16-23-24(17-30)27(32)26(28-25(23)18-31)19-33(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22;;/h1-15,29-31H,16-19H2;2*1H.
What are the key properties of [3-hydroxy-4,5,6-tris(hydroxymethyl)-2-pyridinyl]methyl-triphenylphosphanium;chloride;hydrochloride?
[3-hydroxy-4,5,6-tris(hydroxymethyl)-2-pyridinyl]methyl-triphenylphosphanium;chloride;hydrochloride has a molecular weight of 532.40 g/mol, XLogP of 0.18, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-4,5,6-tris(hydroxymethyl)-2-pyridinyl]methyl-triphenylphosphanium;chloride;hydrochloride is sourced from PubChem (CID 71723467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).