benzyl-(dihydroxymethyl)-dodecylphosphanium chloride

C20H36ClO2P — CID 66766524

IUPACbenzyl-(dihydroxymethyl)-dodecylphosphanium chloride
SMILESCCCCCCCCCCCC[PH+](Cc1ccccc1)C(O)O.[Cl-]
InChIInChI=1S/C20H35O2P.ClH/c1-2-3-4-5-6-7-8-9-10-14-17-23(20(21)22)18-19-15-12-11-13-16-19;/h11-13,15-16,20-22H,2-10,14,17-18H2,1H3;1H
InChIKeySZUXSNKRFCHZCN-UHFFFAOYSA-N
MW374.93 g/mol
LogP2.59
Rot. Bonds14

About benzyl-(dihydroxymethyl)-dodecylphosphanium chloride

benzyl-(dihydroxymethyl)-dodecylphosphanium chloride (PubChem CID 66766524) has the molecular formula C20H36ClO2P and a molecular weight of 374.93 g/mol. Its IUPAC name is benzyl-(dihydroxymethyl)-dodecylphosphanium chloride.

Molecular Properties

Compound Namebenzyl-(dihydroxymethyl)-dodecylphosphanium chloride
PubChem CID66766524
Molecular FormulaC20H36ClO2P
Molecular Weight374.93 g/mol
Exact Mass374.21
IUPAC Namebenzyl-(dihydroxymethyl)-dodecylphosphanium chloride
SMILESCCCCCCCCCCCC[PH+](Cc1ccccc1)C(O)O.[Cl-]
InChIInChI=1S/C20H35O2P.ClH/c1-2-3-4-5-6-7-8-9-10-14-17-23(20(21)22)18-19-15-12-11-13-16-19;/h11-13,15-16,20-22H,2-10,14,17-18H2,1H3;1H
InChIKeySZUXSNKRFCHZCN-UHFFFAOYSA-N
XLogP2.59
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.93
LogP ≤ 52.59
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)-dodecylphosphanium chloride?
The IUPAC name of benzyl-(dihydroxymethyl)-dodecylphosphanium chloride (CID 66766524) is benzyl-(dihydroxymethyl)-dodecylphosphanium chloride.
What is the SMILES notation for benzyl-(dihydroxymethyl)-dodecylphosphanium chloride?
The canonical SMILES for benzyl-(dihydroxymethyl)-dodecylphosphanium chloride is CCCCCCCCCCCC[PH+](Cc1ccccc1)C(O)O.[Cl-].
What is the InChIKey of benzyl-(dihydroxymethyl)-dodecylphosphanium chloride?
The InChIKey is SZUXSNKRFCHZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35O2P.ClH/c1-2-3-4-5-6-7-8-9-10-14-17-23(20(21)22)18-19-15-12-11-13-16-19;/h11-13,15-16,20-22H,2-10,14,17-18H2,1H3;1H.
What are the key properties of benzyl-(dihydroxymethyl)-dodecylphosphanium chloride?
benzyl-(dihydroxymethyl)-dodecylphosphanium chloride has a molecular weight of 374.93 g/mol, XLogP of 2.59, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-(dihydroxymethyl)-dodecylphosphanium chloride is sourced from PubChem (CID 66766524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).