tributyl-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-2-(tributylphosphaniumylmethyl)-3-pyridinyl]methyl]phosphanium;dichloride;hydrochloride

C33H66Cl3NO2P2 — CID 72697633

IUPACtributyl-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-2-(tributylphosphaniumylmethyl)-3-pyridinyl]methyl]phosphanium;dichloride;hydrochloride
SMILESCCCC[P+](CCCC)(CCCC)Cc1nc(C)c(O)c(CO)c1C[P+](CCCC)(CCCC)CCCC.Cl.[Cl-].[Cl-]
InChIInChI=1S/C33H64NO2P2.3ClH/c1-8-14-20-37(21-15-9-2,22-16-10-3)27-31-30(26-35)33(36)29(7)34-32(31)28-38(23-17-11-4,24-18-12-5)25-19-13-6;;;/h35H,8-28H2,1-7H3;3*1H/q+1;;;/p-1
InChIKeyLECMLOQUHNXXCC-UHFFFAOYSA-M
MW677.20 g/mol
LogP4.85
Rot. Bonds23

About tributyl-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-2-(tributylphosphaniumylmethyl)-3-pyridinyl]methyl]phosphanium;dichloride;hydrochloride

tributyl-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-2-(tributylphosphaniumylmethyl)-3-pyridinyl]methyl]phosphanium;dichloride;hydrochloride (PubChem CID 72697633) has the molecular formula C33H66Cl3NO2P2 and a molecular weight of 677.20 g/mol. Its IUPAC name is tributyl-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-2-(tributylphosphaniumylmethyl)-3-pyridinyl]methyl]phosphanium;dichloride;hydrochloride.

Molecular Properties

Compound Nametributyl-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-2-(tributylphosphaniumylmethyl)-3-pyridinyl]methyl]phosphanium;dichloride;hydrochloride
PubChem CID72697633
Molecular FormulaC33H66Cl3NO2P2
Molecular Weight677.20 g/mol
Exact Mass675.36
IUPAC Nametributyl-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-2-(tributylphosphaniumylmethyl)-3-pyridinyl]methyl]phosphanium;dichloride;hydrochloride
SMILESCCCC[P+](CCCC)(CCCC)Cc1nc(C)c(O)c(CO)c1C[P+](CCCC)(CCCC)CCCC.Cl.[Cl-].[Cl-]
InChIInChI=1S/C33H64NO2P2.3ClH/c1-8-14-20-37(21-15-9-2,22-16-10-3)27-31-30(26-35)33(36)29(7)34-32(31)28-38(23-17-11-4,24-18-12-5)25-19-13-6;;;/h35H,8-28H2,1-7H3;3*1H/q+1;;;/p-1
InChIKeyLECMLOQUHNXXCC-UHFFFAOYSA-M
XLogP4.85
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.20
LogP ≤ 54.85
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 tributyl-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-2-(tributylphosphaniumylmethyl)-3-pyridinyl]methyl]phosphanium;dichloride;hydrochloride?
The IUPAC name of tributyl-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-2-(tributylphosphaniumylmethyl)-3-pyridinyl]methyl]phosphanium;dichloride;hydrochloride (CID 72697633) is tributyl-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-2-(tributylphosphaniumylmethyl)-3-pyridinyl]methyl]phosphanium;dichloride;hydrochloride.
What is the SMILES notation for tributyl-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-2-(tributylphosphaniumylmethyl)-3-pyridinyl]methyl]phosphanium;dichloride;hydrochloride?
The canonical SMILES for tributyl-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-2-(tributylphosphaniumylmethyl)-3-pyridinyl]methyl]phosphanium;dichloride;hydrochloride is CCCC[P+](CCCC)(CCCC)Cc1nc(C)c(O)c(CO)c1C[P+](CCCC)(CCCC)CCCC.Cl.[Cl-].[Cl-].
What is the InChIKey of tributyl-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-2-(tributylphosphaniumylmethyl)-3-pyridinyl]methyl]phosphanium;dichloride;hydrochloride?
The InChIKey is LECMLOQUHNXXCC-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H64NO2P2.3ClH/c1-8-14-20-37(21-15-9-2,22-16-10-3)27-31-30(26-35)33(36)29(7)34-32(31)28-38(23-17-11-4,24-18-12-5)25-19-13-6;;;/h35H,8-28H2,1-7H3;3*1H/q+1;;;/p-1.
What are the key properties of tributyl-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-2-(tributylphosphaniumylmethyl)-3-pyridinyl]methyl]phosphanium;dichloride;hydrochloride?
tributyl-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-2-(tributylphosphaniumylmethyl)-3-pyridinyl]methyl]phosphanium;dichloride;hydrochloride has a molecular weight of 677.20 g/mol, XLogP of 4.85, 23 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-2-(tributylphosphaniumylmethyl)-3-pyridinyl]methyl]phosphanium;dichloride;hydrochloride is sourced from PubChem (CID 72697633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).