benzyl-(dihydroxymethyl)-tetradecylphosphanium chloride

C22H40ClO2P — CID 66766545

IUPACbenzyl-(dihydroxymethyl)-tetradecylphosphanium chloride
SMILESCCCCCCCCCCCCCC[PH+](Cc1ccccc1)C(O)O.[Cl-]
InChIInChI=1S/C22H39O2P.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-25(22(23)24)20-21-17-14-13-15-18-21;/h13-15,17-18,22-24H,2-12,16,19-20H2,1H3;1H
InChIKeyIBCMGQMJZYCCQH-UHFFFAOYSA-N
MW402.99 g/mol
LogP3.37
Rot. Bonds16

About benzyl-(dihydroxymethyl)-tetradecylphosphanium chloride

benzyl-(dihydroxymethyl)-tetradecylphosphanium chloride (PubChem CID 66766545) has the molecular formula C22H40ClO2P and a molecular weight of 402.99 g/mol. Its IUPAC name is benzyl-(dihydroxymethyl)-tetradecylphosphanium chloride.

Molecular Properties

Compound Namebenzyl-(dihydroxymethyl)-tetradecylphosphanium chloride
PubChem CID66766545
Molecular FormulaC22H40ClO2P
Molecular Weight402.99 g/mol
Exact Mass402.25
IUPAC Namebenzyl-(dihydroxymethyl)-tetradecylphosphanium chloride
SMILESCCCCCCCCCCCCCC[PH+](Cc1ccccc1)C(O)O.[Cl-]
InChIInChI=1S/C22H39O2P.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-25(22(23)24)20-21-17-14-13-15-18-21;/h13-15,17-18,22-24H,2-12,16,19-20H2,1H3;1H
InChIKeyIBCMGQMJZYCCQH-UHFFFAOYSA-N
XLogP3.37
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.99
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl-(dihydroxymethyl)-tetradecylphosphanium chloride?
The IUPAC name of benzyl-(dihydroxymethyl)-tetradecylphosphanium chloride (CID 66766545) is benzyl-(dihydroxymethyl)-tetradecylphosphanium chloride.
What is the SMILES notation for benzyl-(dihydroxymethyl)-tetradecylphosphanium chloride?
The canonical SMILES for benzyl-(dihydroxymethyl)-tetradecylphosphanium chloride is CCCCCCCCCCCCCC[PH+](Cc1ccccc1)C(O)O.[Cl-].
What is the InChIKey of benzyl-(dihydroxymethyl)-tetradecylphosphanium chloride?
The InChIKey is IBCMGQMJZYCCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39O2P.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-25(22(23)24)20-21-17-14-13-15-18-21;/h13-15,17-18,22-24H,2-12,16,19-20H2,1H3;1H.
What are the key properties of benzyl-(dihydroxymethyl)-tetradecylphosphanium chloride?
benzyl-(dihydroxymethyl)-tetradecylphosphanium chloride has a molecular weight of 402.99 g/mol, XLogP of 3.37, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-(dihydroxymethyl)-tetradecylphosphanium chloride is sourced from PubChem (CID 66766545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).