benzyl-dodecyl-bis(hydroxymethyl)phosphanium

C21H38O2P+ — CID 54589031

IUPACbenzyl-dodecyl-bis(hydroxymethyl)phosphanium
SMILESCCCCCCCCCCCC[P+](CO)(CO)Cc1ccccc1
InChIInChI=1S/C21H38O2P/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/q+1
InChIKeyYYFMGUXPFUGBBM-UHFFFAOYSA-N
MW353.51 g/mol
LogP6.02
Rot. Bonds15

About benzyl-dodecyl-bis(hydroxymethyl)phosphanium

benzyl-dodecyl-bis(hydroxymethyl)phosphanium (PubChem CID 54589031) has the molecular formula C21H38O2P+ and a molecular weight of 353.51 g/mol. Its IUPAC name is benzyl-dodecyl-bis(hydroxymethyl)phosphanium.

Molecular Properties

Compound Namebenzyl-dodecyl-bis(hydroxymethyl)phosphanium
PubChem CID54589031
Molecular FormulaC21H38O2P+
Molecular Weight353.51 g/mol
Exact Mass353.26
IUPAC Namebenzyl-dodecyl-bis(hydroxymethyl)phosphanium
SMILESCCCCCCCCCCCC[P+](CO)(CO)Cc1ccccc1
InChIInChI=1S/C21H38O2P/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/q+1
InChIKeyYYFMGUXPFUGBBM-UHFFFAOYSA-N
XLogP6.02
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.51
LogP ≤ 56.02
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?
The IUPAC name of benzyl-dodecyl-bis(hydroxymethyl)phosphanium (CID 54589031) is benzyl-dodecyl-bis(hydroxymethyl)phosphanium.
What is the SMILES notation for benzyl-dodecyl-bis(hydroxymethyl)phosphanium?
The canonical SMILES for benzyl-dodecyl-bis(hydroxymethyl)phosphanium is CCCCCCCCCCCC[P+](CO)(CO)Cc1ccccc1.
What is the InChIKey of benzyl-dodecyl-bis(hydroxymethyl)phosphanium?
The InChIKey is YYFMGUXPFUGBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O2P/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/q+1.
What are the key properties of benzyl-dodecyl-bis(hydroxymethyl)phosphanium?
benzyl-dodecyl-bis(hydroxymethyl)phosphanium has a molecular weight of 353.51 g/mol, XLogP of 6.02, 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 is sourced from PubChem (CID 54589031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).