[3-hydroxy-4-(hydroxymethyl)-5,6-bis(triphenylphosphaniumylmethyl)-2-pyridinyl]methyl-triphenylphosphanium;trichloride;hydrochloride

C63H56Cl4NO2P3 — CID 71723742

IUPAC[3-hydroxy-4-(hydroxymethyl)-5,6-bis(triphenylphosphaniumylmethyl)-2-pyridinyl]methyl-triphenylphosphanium;trichloride;hydrochloride
SMILESCl.OCc1c(O)c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)nc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C63H54NO2P3.4ClH/c65-46-59-60(47-67(50-28-10-1-11-29-50,51-30-12-2-13-31-51)52-32-14-3-15-33-52)61(48-68(53-34-16-4-17-35-53,54-36-18-5-19-37-54)55-38-20-6-21-39-55)64-62(63(59)66)49-69(56-40-22-7-23-41-56,57-42-24-8-25-43-57)58-44-26-9-27-45-58;;;;/h1-45,65H,46-49H2;4*1H/q+2;;;;/p-2
InChIKeyILAJTFHKXARXQU-UHFFFAOYSA-L
MW1093.88 g/mol
LogP2.20
Rot. Bonds16

About [3-hydroxy-4-(hydroxymethyl)-5,6-bis(triphenylphosphaniumylmethyl)-2-pyridinyl]methyl-triphenylphosphanium;trichloride;hydrochloride

[3-hydroxy-4-(hydroxymethyl)-5,6-bis(triphenylphosphaniumylmethyl)-2-pyridinyl]methyl-triphenylphosphanium;trichloride;hydrochloride (PubChem CID 71723742) has the molecular formula C63H56Cl4NO2P3 and a molecular weight of 1093.88 g/mol. Its IUPAC name is [3-hydroxy-4-(hydroxymethyl)-5,6-bis(triphenylphosphaniumylmethyl)-2-pyridinyl]methyl-triphenylphosphanium;trichloride;hydrochloride.

Molecular Properties

Compound Name[3-hydroxy-4-(hydroxymethyl)-5,6-bis(triphenylphosphaniumylmethyl)-2-pyridinyl]methyl-triphenylphosphanium;trichloride;hydrochloride
PubChem CID71723742
Molecular FormulaC63H56Cl4NO2P3
Molecular Weight1093.88 g/mol
Exact Mass1091.23
IUPAC Name[3-hydroxy-4-(hydroxymethyl)-5,6-bis(triphenylphosphaniumylmethyl)-2-pyridinyl]methyl-triphenylphosphanium;trichloride;hydrochloride
SMILESCl.OCc1c(O)c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)nc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C63H54NO2P3.4ClH/c65-46-59-60(47-67(50-28-10-1-11-29-50,51-30-12-2-13-31-51)52-32-14-3-15-33-52)61(48-68(53-34-16-4-17-35-53,54-36-18-5-19-37-54)55-38-20-6-21-39-55)64-62(63(59)66)49-69(56-40-22-7-23-41-56,57-42-24-8-25-43-57)58-44-26-9-27-45-58;;;;/h1-45,65H,46-49H2;4*1H/q+2;;;;/p-2
InChIKeyILAJTFHKXARXQU-UHFFFAOYSA-L
XLogP2.20
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms73
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001093.88
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [3-hydroxy-4-(hydroxymethyl)-5,6-bis(triphenylphosphaniumylmethyl)-2-pyridinyl]methyl-triphenylphosphanium;trichloride;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-4-(hydroxymethyl)-5,6-bis(triphenylphosphaniumylmethyl)-2-pyridinyl]methyl-triphenylphosphanium;trichloride;hydrochloride?
The IUPAC name of [3-hydroxy-4-(hydroxymethyl)-5,6-bis(triphenylphosphaniumylmethyl)-2-pyridinyl]methyl-triphenylphosphanium;trichloride;hydrochloride (CID 71723742) is [3-hydroxy-4-(hydroxymethyl)-5,6-bis(triphenylphosphaniumylmethyl)-2-pyridinyl]methyl-triphenylphosphanium;trichloride;hydrochloride.
What is the SMILES notation for [3-hydroxy-4-(hydroxymethyl)-5,6-bis(triphenylphosphaniumylmethyl)-2-pyridinyl]methyl-triphenylphosphanium;trichloride;hydrochloride?
The canonical SMILES for [3-hydroxy-4-(hydroxymethyl)-5,6-bis(triphenylphosphaniumylmethyl)-2-pyridinyl]methyl-triphenylphosphanium;trichloride;hydrochloride is Cl.OCc1c(O)c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)nc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-].[Cl-].[Cl-].
What is the InChIKey of [3-hydroxy-4-(hydroxymethyl)-5,6-bis(triphenylphosphaniumylmethyl)-2-pyridinyl]methyl-triphenylphosphanium;trichloride;hydrochloride?
The InChIKey is ILAJTFHKXARXQU-UHFFFAOYSA-L. The full InChI is InChI=1S/C63H54NO2P3.4ClH/c65-46-59-60(47-67(50-28-10-1-11-29-50,51-30-12-2-13-31-51)52-32-14-3-15-33-52)61(48-68(53-34-16-4-17-35-53,54-36-18-5-19-37-54)55-38-20-6-21-39-55)64-62(63(59)66)49-69(56-40-22-7-23-41-56,57-42-24-8-25-43-57)58-44-26-9-27-45-58;;;;/h1-45,65H,46-49H2;4*1H/q+2;;;;/p-2.
What are the key properties of [3-hydroxy-4-(hydroxymethyl)-5,6-bis(triphenylphosphaniumylmethyl)-2-pyridinyl]methyl-triphenylphosphanium;trichloride;hydrochloride?
[3-hydroxy-4-(hydroxymethyl)-5,6-bis(triphenylphosphaniumylmethyl)-2-pyridinyl]methyl-triphenylphosphanium;trichloride;hydrochloride has a molecular weight of 1093.88 g/mol, XLogP of 2.20, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-4-(hydroxymethyl)-5,6-bis(triphenylphosphaniumylmethyl)-2-pyridinyl]methyl-triphenylphosphanium;trichloride;hydrochloride is sourced from PubChem (CID 71723742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).