[5-hydroxy-4-(hydroxymethyl)-6-methyl-2-(triphenylphosphaniumylmethyl)-3-pyridinyl]methyl-triphenylphosphanium

C45H41NO2P2+2 — CID 71723606

IUPAC[5-hydroxy-4-(hydroxymethyl)-6-methyl-2-(triphenylphosphaniumylmethyl)-3-pyridinyl]methyl-triphenylphosphanium
SMILESCc1nc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(CO)c1O
InChIInChI=1S/C45H40NO2P2/c1-35-45(48)42(32-47)43(33-49(36-20-8-2-9-21-36,37-22-10-3-11-23-37)38-24-12-4-13-25-38)44(46-35)34-50(39-26-14-5-15-27-39,40-28-16-6-17-29-40)41-30-18-7-19-31-41/h2-31,47H,32-34H2,1H3/q+1/p+1
InChIKeyPDLGHSJAVAOQCH-UHFFFAOYSA-O
MW689.78 g/mol
LogP7.58
Rot. Bonds11

About [5-hydroxy-4-(hydroxymethyl)-6-methyl-2-(triphenylphosphaniumylmethyl)-3-pyridinyl]methyl-triphenylphosphanium

[5-hydroxy-4-(hydroxymethyl)-6-methyl-2-(triphenylphosphaniumylmethyl)-3-pyridinyl]methyl-triphenylphosphanium (PubChem CID 71723606) has the molecular formula C45H41NO2P2+2 and a molecular weight of 689.78 g/mol. Its IUPAC name is [5-hydroxy-4-(hydroxymethyl)-6-methyl-2-(triphenylphosphaniumylmethyl)-3-pyridinyl]methyl-triphenylphosphanium.

Molecular Properties

Compound Name[5-hydroxy-4-(hydroxymethyl)-6-methyl-2-(triphenylphosphaniumylmethyl)-3-pyridinyl]methyl-triphenylphosphanium
PubChem CID71723606
Molecular FormulaC45H41NO2P2+2
Molecular Weight689.78 g/mol
Exact Mass689.26
IUPAC Name[5-hydroxy-4-(hydroxymethyl)-6-methyl-2-(triphenylphosphaniumylmethyl)-3-pyridinyl]methyl-triphenylphosphanium
SMILESCc1nc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(CO)c1O
InChIInChI=1S/C45H40NO2P2/c1-35-45(48)42(32-47)43(33-49(36-20-8-2-9-21-36,37-22-10-3-11-23-37)38-24-12-4-13-25-38)44(46-35)34-50(39-26-14-5-15-27-39,40-28-16-6-17-29-40)41-30-18-7-19-31-41/h2-31,47H,32-34H2,1H3/q+1/p+1
InChIKeyPDLGHSJAVAOQCH-UHFFFAOYSA-O
XLogP7.58
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.78
LogP ≤ 57.58
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 [5-hydroxy-4-(hydroxymethyl)-6-methyl-2-(triphenylphosphaniumylmethyl)-3-pyridinyl]methyl-triphenylphosphanium?
The IUPAC name of [5-hydroxy-4-(hydroxymethyl)-6-methyl-2-(triphenylphosphaniumylmethyl)-3-pyridinyl]methyl-triphenylphosphanium (CID 71723606) is [5-hydroxy-4-(hydroxymethyl)-6-methyl-2-(triphenylphosphaniumylmethyl)-3-pyridinyl]methyl-triphenylphosphanium.
What is the SMILES notation for [5-hydroxy-4-(hydroxymethyl)-6-methyl-2-(triphenylphosphaniumylmethyl)-3-pyridinyl]methyl-triphenylphosphanium?
The canonical SMILES for [5-hydroxy-4-(hydroxymethyl)-6-methyl-2-(triphenylphosphaniumylmethyl)-3-pyridinyl]methyl-triphenylphosphanium is Cc1nc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(CO)c1O.
What is the InChIKey of [5-hydroxy-4-(hydroxymethyl)-6-methyl-2-(triphenylphosphaniumylmethyl)-3-pyridinyl]methyl-triphenylphosphanium?
The InChIKey is PDLGHSJAVAOQCH-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H40NO2P2/c1-35-45(48)42(32-47)43(33-49(36-20-8-2-9-21-36,37-22-10-3-11-23-37)38-24-12-4-13-25-38)44(46-35)34-50(39-26-14-5-15-27-39,40-28-16-6-17-29-40)41-30-18-7-19-31-41/h2-31,47H,32-34H2,1H3/q+1/p+1.
What are the key properties of [5-hydroxy-4-(hydroxymethyl)-6-methyl-2-(triphenylphosphaniumylmethyl)-3-pyridinyl]methyl-triphenylphosphanium?
[5-hydroxy-4-(hydroxymethyl)-6-methyl-2-(triphenylphosphaniumylmethyl)-3-pyridinyl]methyl-triphenylphosphanium has a molecular weight of 689.78 g/mol, XLogP of 7.58, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-4-(hydroxymethyl)-6-methyl-2-(triphenylphosphaniumylmethyl)-3-pyridinyl]methyl-triphenylphosphanium is sourced from PubChem (CID 71723606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).