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

C26H26Cl2NO2P — CID 71723320

IUPAC[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl-triphenylphosphanium;chloride;hydrochloride
SMILESCc1ncc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(CO)c1O.Cl.[Cl-]
InChIInChI=1S/C26H24NO2P.2ClH/c1-20-26(29)25(18-28)21(17-27-20)19-30(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24;;/h2-17,28H,18-19H2,1H3;2*1H
InChIKeyXFMOORWFDYAVQC-UHFFFAOYSA-N
MW486.38 g/mol
LogP1.51
Rot. Bonds6

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

[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl-triphenylphosphanium;chloride;hydrochloride (PubChem CID 71723320) has the molecular formula C26H26Cl2NO2P and a molecular weight of 486.38 g/mol. Its IUPAC name is [5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl-triphenylphosphanium;chloride;hydrochloride.

Molecular Properties

Compound Name[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl-triphenylphosphanium;chloride;hydrochloride
PubChem CID71723320
Molecular FormulaC26H26Cl2NO2P
Molecular Weight486.38 g/mol
Exact Mass485.11
IUPAC Name[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl-triphenylphosphanium;chloride;hydrochloride
SMILESCc1ncc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(CO)c1O.Cl.[Cl-]
InChIInChI=1S/C26H24NO2P.2ClH/c1-20-26(29)25(18-28)21(17-27-20)19-30(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24;;/h2-17,28H,18-19H2,1H3;2*1H
InChIKeyXFMOORWFDYAVQC-UHFFFAOYSA-N
XLogP1.51
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.38
LogP ≤ 51.51
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-3-pyridinyl]methyl-triphenylphosphanium;chloride;hydrochloride?
The IUPAC name of [5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl-triphenylphosphanium;chloride;hydrochloride (CID 71723320) is [5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl-triphenylphosphanium;chloride;hydrochloride.
What is the SMILES notation for [5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl-triphenylphosphanium;chloride;hydrochloride?
The canonical SMILES for [5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl-triphenylphosphanium;chloride;hydrochloride is Cc1ncc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(CO)c1O.Cl.[Cl-].
What is the InChIKey of [5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl-triphenylphosphanium;chloride;hydrochloride?
The InChIKey is XFMOORWFDYAVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24NO2P.2ClH/c1-20-26(29)25(18-28)21(17-27-20)19-30(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24;;/h2-17,28H,18-19H2,1H3;2*1H.
What are the key properties of [5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl-triphenylphosphanium;chloride;hydrochloride?
[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl-triphenylphosphanium;chloride;hydrochloride has a molecular weight of 486.38 g/mol, XLogP of 1.51, 6 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-3-pyridinyl]methyl-triphenylphosphanium;chloride;hydrochloride is sourced from PubChem (CID 71723320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).