[3-hydroxy-4-(hydroxymethyl)-5-(triphenylphosphaniumylmethyl)-2-pyridinyl]methyl-triphenylphosphanium;dichloride;hydrochloride

C44H40Cl3NO2P2 — CID 71723603

IUPAC[3-hydroxy-4-(hydroxymethyl)-5-(triphenylphosphaniumylmethyl)-2-pyridinyl]methyl-triphenylphosphanium;dichloride;hydrochloride
SMILESCl.OCc1c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cnc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1O.[Cl-].[Cl-]
InChIInChI=1S/C44H38NO2P2.3ClH/c46-32-42-35(33-48(36-19-7-1-8-20-36,37-21-9-2-10-22-37)38-23-11-3-12-24-38)31-45-43(44(42)47)34-49(39-25-13-4-14-26-39,40-27-15-5-16-28-40)41-29-17-6-18-30-41;;;/h1-31,46H,32-34H2;3*1H/q+1;;;/p-1
InChIKeyODLVPOCPLVWVTG-UHFFFAOYSA-M
MW783.12 g/mol
LogP1.70
Rot. Bonds11

About [3-hydroxy-4-(hydroxymethyl)-5-(triphenylphosphaniumylmethyl)-2-pyridinyl]methyl-triphenylphosphanium;dichloride;hydrochloride

[3-hydroxy-4-(hydroxymethyl)-5-(triphenylphosphaniumylmethyl)-2-pyridinyl]methyl-triphenylphosphanium;dichloride;hydrochloride (PubChem CID 71723603) has the molecular formula C44H40Cl3NO2P2 and a molecular weight of 783.12 g/mol. Its IUPAC name is [3-hydroxy-4-(hydroxymethyl)-5-(triphenylphosphaniumylmethyl)-2-pyridinyl]methyl-triphenylphosphanium;dichloride;hydrochloride.

Molecular Properties

Compound Name[3-hydroxy-4-(hydroxymethyl)-5-(triphenylphosphaniumylmethyl)-2-pyridinyl]methyl-triphenylphosphanium;dichloride;hydrochloride
PubChem CID71723603
Molecular FormulaC44H40Cl3NO2P2
Molecular Weight783.12 g/mol
Exact Mass781.16
IUPAC Name[3-hydroxy-4-(hydroxymethyl)-5-(triphenylphosphaniumylmethyl)-2-pyridinyl]methyl-triphenylphosphanium;dichloride;hydrochloride
SMILESCl.OCc1c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cnc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1O.[Cl-].[Cl-]
InChIInChI=1S/C44H38NO2P2.3ClH/c46-32-42-35(33-48(36-19-7-1-8-20-36,37-21-9-2-10-22-37)38-23-11-3-12-24-38)31-45-43(44(42)47)34-49(39-25-13-4-14-26-39,40-27-15-5-16-28-40)41-29-17-6-18-30-41;;;/h1-31,46H,32-34H2;3*1H/q+1;;;/p-1
InChIKeyODLVPOCPLVWVTG-UHFFFAOYSA-M
XLogP1.70
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500783.12
LogP ≤ 51.70
H-Bond Donors ≤ 52
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-4-(hydroxymethyl)-5-(triphenylphosphaniumylmethyl)-2-pyridinyl]methyl-triphenylphosphanium;dichloride;hydrochloride?
The IUPAC name of [3-hydroxy-4-(hydroxymethyl)-5-(triphenylphosphaniumylmethyl)-2-pyridinyl]methyl-triphenylphosphanium;dichloride;hydrochloride (CID 71723603) is [3-hydroxy-4-(hydroxymethyl)-5-(triphenylphosphaniumylmethyl)-2-pyridinyl]methyl-triphenylphosphanium;dichloride;hydrochloride.
What is the SMILES notation for [3-hydroxy-4-(hydroxymethyl)-5-(triphenylphosphaniumylmethyl)-2-pyridinyl]methyl-triphenylphosphanium;dichloride;hydrochloride?
The canonical SMILES for [3-hydroxy-4-(hydroxymethyl)-5-(triphenylphosphaniumylmethyl)-2-pyridinyl]methyl-triphenylphosphanium;dichloride;hydrochloride is Cl.OCc1c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cnc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1O.[Cl-].[Cl-].
What is the InChIKey of [3-hydroxy-4-(hydroxymethyl)-5-(triphenylphosphaniumylmethyl)-2-pyridinyl]methyl-triphenylphosphanium;dichloride;hydrochloride?
The InChIKey is ODLVPOCPLVWVTG-UHFFFAOYSA-M. The full InChI is InChI=1S/C44H38NO2P2.3ClH/c46-32-42-35(33-48(36-19-7-1-8-20-36,37-21-9-2-10-22-37)38-23-11-3-12-24-38)31-45-43(44(42)47)34-49(39-25-13-4-14-26-39,40-27-15-5-16-28-40)41-29-17-6-18-30-41;;;/h1-31,46H,32-34H2;3*1H/q+1;;;/p-1.
What are the key properties of [3-hydroxy-4-(hydroxymethyl)-5-(triphenylphosphaniumylmethyl)-2-pyridinyl]methyl-triphenylphosphanium;dichloride;hydrochloride?
[3-hydroxy-4-(hydroxymethyl)-5-(triphenylphosphaniumylmethyl)-2-pyridinyl]methyl-triphenylphosphanium;dichloride;hydrochloride has a molecular weight of 783.12 g/mol, XLogP of 1.70, 11 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-(triphenylphosphaniumylmethyl)-2-pyridinyl]methyl-triphenylphosphanium;dichloride;hydrochloride is sourced from PubChem (CID 71723603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).