benzyl-bis(hydroxymethyl)-tetradecylphosphanium

C23H42O2P+ — CID 54589033

IUPACbenzyl-bis(hydroxymethyl)-tetradecylphosphanium
SMILESCCCCCCCCCCCCCC[P+](CO)(CO)Cc1ccccc1
InChIInChI=1S/C23H42O2P/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/q+1
InChIKeyRULBNUQIYBMMOH-UHFFFAOYSA-N
MW381.56 g/mol
LogP6.80
Rot. Bonds17

About benzyl-bis(hydroxymethyl)-tetradecylphosphanium

benzyl-bis(hydroxymethyl)-tetradecylphosphanium (PubChem CID 54589033) has the molecular formula C23H42O2P+ and a molecular weight of 381.56 g/mol. Its IUPAC name is benzyl-bis(hydroxymethyl)-tetradecylphosphanium.

Molecular Properties

Compound Namebenzyl-bis(hydroxymethyl)-tetradecylphosphanium
PubChem CID54589033
Molecular FormulaC23H42O2P+
Molecular Weight381.56 g/mol
Exact Mass381.29
IUPAC Namebenzyl-bis(hydroxymethyl)-tetradecylphosphanium
SMILESCCCCCCCCCCCCCC[P+](CO)(CO)Cc1ccccc1
InChIInChI=1S/C23H42O2P/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/q+1
InChIKeyRULBNUQIYBMMOH-UHFFFAOYSA-N
XLogP6.80
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.56
LogP ≤ 56.80
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?
The IUPAC name of benzyl-bis(hydroxymethyl)-tetradecylphosphanium (CID 54589033) is benzyl-bis(hydroxymethyl)-tetradecylphosphanium.
What is the SMILES notation for benzyl-bis(hydroxymethyl)-tetradecylphosphanium?
The canonical SMILES for benzyl-bis(hydroxymethyl)-tetradecylphosphanium is CCCCCCCCCCCCCC[P+](CO)(CO)Cc1ccccc1.
What is the InChIKey of benzyl-bis(hydroxymethyl)-tetradecylphosphanium?
The InChIKey is RULBNUQIYBMMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O2P/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/q+1.
What are the key properties of benzyl-bis(hydroxymethyl)-tetradecylphosphanium?
benzyl-bis(hydroxymethyl)-tetradecylphosphanium has a molecular weight of 381.56 g/mol, XLogP of 6.80, 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 is sourced from PubChem (CID 54589033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).