benzyl-bis(hydroxymethyl)-tetradecylphosphanium chloride

C23H42ClO2P — CID 54589032

IUPACbenzyl-bis(hydroxymethyl)-tetradecylphosphanium chloride
SMILESCCCCCCCCCCCCCC[P+](CO)(CO)Cc1ccccc1.[Cl-]
InChIInChI=1S/C23H42O2P.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-26(21-24,22-25)20-23-17-14-13-15-18-23;/h13-15,17-18,24-25H,2-12,16,19-22H2,1H3;1H/q+1;/p-1
InChIKeyCEZOJRVZMYNYIZ-UHFFFAOYSA-M
MW417.01 g/mol
LogP3.81
Rot. Bonds17

About benzyl-bis(hydroxymethyl)-tetradecylphosphanium chloride

benzyl-bis(hydroxymethyl)-tetradecylphosphanium chloride (PubChem CID 54589032) has the molecular formula C23H42ClO2P and a molecular weight of 417.01 g/mol. Its IUPAC name is benzyl-bis(hydroxymethyl)-tetradecylphosphanium chloride.

Molecular Properties

Compound Namebenzyl-bis(hydroxymethyl)-tetradecylphosphanium chloride
PubChem CID54589032
Molecular FormulaC23H42ClO2P
Molecular Weight417.01 g/mol
Exact Mass416.26
IUPAC Namebenzyl-bis(hydroxymethyl)-tetradecylphosphanium chloride
SMILESCCCCCCCCCCCCCC[P+](CO)(CO)Cc1ccccc1.[Cl-]
InChIInChI=1S/C23H42O2P.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-26(21-24,22-25)20-23-17-14-13-15-18-23;/h13-15,17-18,24-25H,2-12,16,19-22H2,1H3;1H/q+1;/p-1
InChIKeyCEZOJRVZMYNYIZ-UHFFFAOYSA-M
XLogP3.81
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.01
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl-bis(hydroxymethyl)-tetradecylphosphanium chloride?
The IUPAC name of benzyl-bis(hydroxymethyl)-tetradecylphosphanium chloride (CID 54589032) is benzyl-bis(hydroxymethyl)-tetradecylphosphanium chloride.
What is the SMILES notation for benzyl-bis(hydroxymethyl)-tetradecylphosphanium chloride?
The canonical SMILES for benzyl-bis(hydroxymethyl)-tetradecylphosphanium chloride is CCCCCCCCCCCCCC[P+](CO)(CO)Cc1ccccc1.[Cl-].
What is the InChIKey of benzyl-bis(hydroxymethyl)-tetradecylphosphanium chloride?
The InChIKey is CEZOJRVZMYNYIZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H42O2P.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-26(21-24,22-25)20-23-17-14-13-15-18-23;/h13-15,17-18,24-25H,2-12,16,19-22H2,1H3;1H/q+1;/p-1.
What are the key properties of benzyl-bis(hydroxymethyl)-tetradecylphosphanium chloride?
benzyl-bis(hydroxymethyl)-tetradecylphosphanium chloride has a molecular weight of 417.01 g/mol, XLogP of 3.81, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-bis(hydroxymethyl)-tetradecylphosphanium chloride is sourced from PubChem (CID 54589032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).