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

C27H28Cl2NO3P — CID 71723463

IUPAC[5-hydroxy-2,4-bis(hydroxymethyl)-6-methyl-3-pyridinyl]methyl-triphenylphosphanium;chloride;hydrochloride
SMILESCc1nc(CO)c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(CO)c1O.Cl.[Cl-]
InChIInChI=1S/C27H26NO3P.2ClH/c1-20-27(31)24(17-29)25(26(18-30)28-20)19-32(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23;;/h2-16,29-30H,17-19H2,1H3;2*1H
InChIKeyQCEYVVHCLIWXJQ-UHFFFAOYSA-N
MW516.41 g/mol
LogP1.00
Rot. Bonds7

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

[5-hydroxy-2,4-bis(hydroxymethyl)-6-methyl-3-pyridinyl]methyl-triphenylphosphanium;chloride;hydrochloride (PubChem CID 71723463) has the molecular formula C27H28Cl2NO3P and a molecular weight of 516.41 g/mol. Its IUPAC name is [5-hydroxy-2,4-bis(hydroxymethyl)-6-methyl-3-pyridinyl]methyl-triphenylphosphanium;chloride;hydrochloride.

Molecular Properties

Compound Name[5-hydroxy-2,4-bis(hydroxymethyl)-6-methyl-3-pyridinyl]methyl-triphenylphosphanium;chloride;hydrochloride
PubChem CID71723463
Molecular FormulaC27H28Cl2NO3P
Molecular Weight516.41 g/mol
Exact Mass515.12
IUPAC Name[5-hydroxy-2,4-bis(hydroxymethyl)-6-methyl-3-pyridinyl]methyl-triphenylphosphanium;chloride;hydrochloride
SMILESCc1nc(CO)c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(CO)c1O.Cl.[Cl-]
InChIInChI=1S/C27H26NO3P.2ClH/c1-20-27(31)24(17-29)25(26(18-30)28-20)19-32(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23;;/h2-16,29-30H,17-19H2,1H3;2*1H
InChIKeyQCEYVVHCLIWXJQ-UHFFFAOYSA-N
XLogP1.00
TPSA73.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.41
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-2,4-bis(hydroxymethyl)-6-methyl-3-pyridinyl]methyl-triphenylphosphanium;chloride;hydrochloride?
The IUPAC name of [5-hydroxy-2,4-bis(hydroxymethyl)-6-methyl-3-pyridinyl]methyl-triphenylphosphanium;chloride;hydrochloride (CID 71723463) is [5-hydroxy-2,4-bis(hydroxymethyl)-6-methyl-3-pyridinyl]methyl-triphenylphosphanium;chloride;hydrochloride.
What is the SMILES notation for [5-hydroxy-2,4-bis(hydroxymethyl)-6-methyl-3-pyridinyl]methyl-triphenylphosphanium;chloride;hydrochloride?
The canonical SMILES for [5-hydroxy-2,4-bis(hydroxymethyl)-6-methyl-3-pyridinyl]methyl-triphenylphosphanium;chloride;hydrochloride is Cc1nc(CO)c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(CO)c1O.Cl.[Cl-].
What is the InChIKey of [5-hydroxy-2,4-bis(hydroxymethyl)-6-methyl-3-pyridinyl]methyl-triphenylphosphanium;chloride;hydrochloride?
The InChIKey is QCEYVVHCLIWXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26NO3P.2ClH/c1-20-27(31)24(17-29)25(26(18-30)28-20)19-32(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23;;/h2-16,29-30H,17-19H2,1H3;2*1H.
What are the key properties of [5-hydroxy-2,4-bis(hydroxymethyl)-6-methyl-3-pyridinyl]methyl-triphenylphosphanium;chloride;hydrochloride?
[5-hydroxy-2,4-bis(hydroxymethyl)-6-methyl-3-pyridinyl]methyl-triphenylphosphanium;chloride;hydrochloride has a molecular weight of 516.41 g/mol, XLogP of 1.00, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-2,4-bis(hydroxymethyl)-6-methyl-3-pyridinyl]methyl-triphenylphosphanium;chloride;hydrochloride is sourced from PubChem (CID 71723463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).