benzyl-bis(hydroxymethyl)-octadecylphosphanium

C27H50O2P+ — CID 58493592

IUPACbenzyl-bis(hydroxymethyl)-octadecylphosphanium
SMILESCCCCCCCCCCCCCCCCCC[P+](CO)(CO)Cc1ccccc1
InChIInChI=1S/C27H50O2P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-30(25-28,26-29)24-27-21-18-17-19-22-27/h17-19,21-22,28-29H,2-16,20,23-26H2,1H3/q+1
InChIKeyDRYQOSWRHNFXIJ-UHFFFAOYSA-N
MW437.67 g/mol
LogP8.37
Rot. Bonds21

About benzyl-bis(hydroxymethyl)-octadecylphosphanium

benzyl-bis(hydroxymethyl)-octadecylphosphanium (PubChem CID 58493592) has the molecular formula C27H50O2P+ and a molecular weight of 437.67 g/mol. Its IUPAC name is benzyl-bis(hydroxymethyl)-octadecylphosphanium.

Molecular Properties

Compound Namebenzyl-bis(hydroxymethyl)-octadecylphosphanium
PubChem CID58493592
Molecular FormulaC27H50O2P+
Molecular Weight437.67 g/mol
Exact Mass437.35
IUPAC Namebenzyl-bis(hydroxymethyl)-octadecylphosphanium
SMILESCCCCCCCCCCCCCCCCCC[P+](CO)(CO)Cc1ccccc1
InChIInChI=1S/C27H50O2P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-30(25-28,26-29)24-27-21-18-17-19-22-27/h17-19,21-22,28-29H,2-16,20,23-26H2,1H3/q+1
InChIKeyDRYQOSWRHNFXIJ-UHFFFAOYSA-N
XLogP8.37
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.67
LogP ≤ 58.37
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)-octadecylphosphanium?
The IUPAC name of benzyl-bis(hydroxymethyl)-octadecylphosphanium (CID 58493592) is benzyl-bis(hydroxymethyl)-octadecylphosphanium.
What is the SMILES notation for benzyl-bis(hydroxymethyl)-octadecylphosphanium?
The canonical SMILES for benzyl-bis(hydroxymethyl)-octadecylphosphanium is CCCCCCCCCCCCCCCCCC[P+](CO)(CO)Cc1ccccc1.
What is the InChIKey of benzyl-bis(hydroxymethyl)-octadecylphosphanium?
The InChIKey is DRYQOSWRHNFXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50O2P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-30(25-28,26-29)24-27-21-18-17-19-22-27/h17-19,21-22,28-29H,2-16,20,23-26H2,1H3/q+1.
What are the key properties of benzyl-bis(hydroxymethyl)-octadecylphosphanium?
benzyl-bis(hydroxymethyl)-octadecylphosphanium has a molecular weight of 437.67 g/mol, XLogP of 8.37, 21 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-bis(hydroxymethyl)-octadecylphosphanium is sourced from PubChem (CID 58493592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).