benzyl-bis(hydroxymethyl)-octadecylphosphanium;tris(hydroxymethyl)-octadecylphosphanium;dichloride

C48H96Cl2O5P2 — CID 158311168

IUPACbenzyl-bis(hydroxymethyl)-octadecylphosphanium;tris(hydroxymethyl)-octadecylphosphanium;dichloride
SMILESCCCCCCCCCCCCCCCCCC[P+](CO)(CO)CO.CCCCCCCCCCCCCCCCCC[P+](CO)(CO)Cc1ccccc1.[Cl-].[Cl-]
InChIInChI=1S/C27H50O2P.C21H46O3P.2ClH/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;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(19-22,20-23)21-24;;/h17-19,21-22,28-29H,2-16,20,23-26H2,1H3;22-24H,2-21H2,1H3;2*1H/q2*+1;;/p-2
InChIKeyPMFQOWNKLYNZME-UHFFFAOYSA-L
MW886.14 g/mol
LogP8.49
Rot. Bonds41

About benzyl-bis(hydroxymethyl)-octadecylphosphanium;tris(hydroxymethyl)-octadecylphosphanium;dichloride

benzyl-bis(hydroxymethyl)-octadecylphosphanium;tris(hydroxymethyl)-octadecylphosphanium;dichloride (PubChem CID 158311168) has the molecular formula C48H96Cl2O5P2 and a molecular weight of 886.14 g/mol. Its IUPAC name is benzyl-bis(hydroxymethyl)-octadecylphosphanium;tris(hydroxymethyl)-octadecylphosphanium;dichloride.

Molecular Properties

Compound Namebenzyl-bis(hydroxymethyl)-octadecylphosphanium;tris(hydroxymethyl)-octadecylphosphanium;dichloride
PubChem CID158311168
Molecular FormulaC48H96Cl2O5P2
Molecular Weight886.14 g/mol
Exact Mass884.61
IUPAC Namebenzyl-bis(hydroxymethyl)-octadecylphosphanium;tris(hydroxymethyl)-octadecylphosphanium;dichloride
SMILESCCCCCCCCCCCCCCCCCC[P+](CO)(CO)CO.CCCCCCCCCCCCCCCCCC[P+](CO)(CO)Cc1ccccc1.[Cl-].[Cl-]
InChIInChI=1S/C27H50O2P.C21H46O3P.2ClH/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;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(19-22,20-23)21-24;;/h17-19,21-22,28-29H,2-16,20,23-26H2,1H3;22-24H,2-21H2,1H3;2*1H/q2*+1;;/p-2
InChIKeyPMFQOWNKLYNZME-UHFFFAOYSA-L
XLogP8.49
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds41
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.14
LogP ≤ 58.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

dibenzyl(didecyl)phosphanium
CID 69307785
dibenzyl(dipentyl)phosphanium chloride
CID 69306220
dibenzyl(didodecyl)phosphanium bromide
CID 69306465
tribenzyl(decyl)phosphanium iodide
CID 69307604
dibenzyl-hexyl-propylphosphanium
CID 175204053
benzyl-decyl-dimethylphosphanium chloride
CID 67153395
benzyl-dimethyl-pentadecylphosphanium
CID 157445205
benzyl-dec-9-enyl-dioctylphosphanium
CID 67372457
(4-dodecylphenyl)methyl-tris(hydroxymethyl)phosphanium chloride
CID 70517027
benzyl-dimethyl-tetradecylphosphanium bromide
CID 69306168
azane;benzyl-didecyl-prop-2-enylphosphanium;hydrobromide
CID 174799231
benzyl-hexyl-diphenylphosphanium chloride
CID 139486895

Frequently Asked Questions

What is the IUPAC name of benzyl-bis(hydroxymethyl)-octadecylphosphanium;tris(hydroxymethyl)-octadecylphosphanium;dichloride?
The IUPAC name of benzyl-bis(hydroxymethyl)-octadecylphosphanium;tris(hydroxymethyl)-octadecylphosphanium;dichloride (CID 158311168) is benzyl-bis(hydroxymethyl)-octadecylphosphanium;tris(hydroxymethyl)-octadecylphosphanium;dichloride.
What is the SMILES notation for benzyl-bis(hydroxymethyl)-octadecylphosphanium;tris(hydroxymethyl)-octadecylphosphanium;dichloride?
The canonical SMILES for benzyl-bis(hydroxymethyl)-octadecylphosphanium;tris(hydroxymethyl)-octadecylphosphanium;dichloride is CCCCCCCCCCCCCCCCCC[P+](CO)(CO)CO.CCCCCCCCCCCCCCCCCC[P+](CO)(CO)Cc1ccccc1.[Cl-].[Cl-].
What is the InChIKey of benzyl-bis(hydroxymethyl)-octadecylphosphanium;tris(hydroxymethyl)-octadecylphosphanium;dichloride?
The InChIKey is PMFQOWNKLYNZME-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H50O2P.C21H46O3P.2ClH/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;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(19-22,20-23)21-24;;/h17-19,21-22,28-29H,2-16,20,23-26H2,1H3;22-24H,2-21H2,1H3;2*1H/q2*+1;;/p-2.
What are the key properties of benzyl-bis(hydroxymethyl)-octadecylphosphanium;tris(hydroxymethyl)-octadecylphosphanium;dichloride?
benzyl-bis(hydroxymethyl)-octadecylphosphanium;tris(hydroxymethyl)-octadecylphosphanium;dichloride has a molecular weight of 886.14 g/mol, XLogP of 8.49, 41 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-bis(hydroxymethyl)-octadecylphosphanium;tris(hydroxymethyl)-octadecylphosphanium;dichloride is sourced from PubChem (CID 158311168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).