benzyl-dodecyl-bis(hydroxymethyl)phosphanium chloride

C21H38ClO2P — CID 54589030

IUPACbenzyl-dodecyl-bis(hydroxymethyl)phosphanium chloride
SMILESCCCCCCCCCCCC[P+](CO)(CO)Cc1ccccc1.[Cl-]
InChIInChI=1S/C21H38O2P.ClH/c1-2-3-4-5-6-7-8-9-10-14-17-24(19-22,20-23)18-21-15-12-11-13-16-21;/h11-13,15-16,22-23H,2-10,14,17-20H2,1H3;1H/q+1;/p-1
InChIKeyXXTFZVUFAJAZHW-UHFFFAOYSA-M
MW388.96 g/mol
LogP3.03
Rot. Bonds15

About benzyl-dodecyl-bis(hydroxymethyl)phosphanium chloride

benzyl-dodecyl-bis(hydroxymethyl)phosphanium chloride (PubChem CID 54589030) has the molecular formula C21H38ClO2P and a molecular weight of 388.96 g/mol. Its IUPAC name is benzyl-dodecyl-bis(hydroxymethyl)phosphanium chloride.

Molecular Properties

Compound Namebenzyl-dodecyl-bis(hydroxymethyl)phosphanium chloride
PubChem CID54589030
Molecular FormulaC21H38ClO2P
Molecular Weight388.96 g/mol
Exact Mass388.23
IUPAC Namebenzyl-dodecyl-bis(hydroxymethyl)phosphanium chloride
SMILESCCCCCCCCCCCC[P+](CO)(CO)Cc1ccccc1.[Cl-]
InChIInChI=1S/C21H38O2P.ClH/c1-2-3-4-5-6-7-8-9-10-14-17-24(19-22,20-23)18-21-15-12-11-13-16-21;/h11-13,15-16,22-23H,2-10,14,17-20H2,1H3;1H/q+1;/p-1
InChIKeyXXTFZVUFAJAZHW-UHFFFAOYSA-M
XLogP3.03
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.96
LogP ≤ 53.03
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-dodecyl-bis(hydroxymethyl)phosphanium chloride?
The IUPAC name of benzyl-dodecyl-bis(hydroxymethyl)phosphanium chloride (CID 54589030) is benzyl-dodecyl-bis(hydroxymethyl)phosphanium chloride.
What is the SMILES notation for benzyl-dodecyl-bis(hydroxymethyl)phosphanium chloride?
The canonical SMILES for benzyl-dodecyl-bis(hydroxymethyl)phosphanium chloride is CCCCCCCCCCCC[P+](CO)(CO)Cc1ccccc1.[Cl-].
What is the InChIKey of benzyl-dodecyl-bis(hydroxymethyl)phosphanium chloride?
The InChIKey is XXTFZVUFAJAZHW-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H38O2P.ClH/c1-2-3-4-5-6-7-8-9-10-14-17-24(19-22,20-23)18-21-15-12-11-13-16-21;/h11-13,15-16,22-23H,2-10,14,17-20H2,1H3;1H/q+1;/p-1.
What are the key properties of benzyl-dodecyl-bis(hydroxymethyl)phosphanium chloride?
benzyl-dodecyl-bis(hydroxymethyl)phosphanium chloride has a molecular weight of 388.96 g/mol, XLogP of 3.03, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-dodecyl-bis(hydroxymethyl)phosphanium chloride is sourced from PubChem (CID 54589030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).