bis(tris(hydroxymethyl)-octadec-9-enylphosphanium);sulfate

C42H88O10P2S — CID 173083760

IUPACbis(tris(hydroxymethyl)-octadec-9-enylphosphanium);sulfate
SMILESCCCCCCCCC=CCCCCCCCC[P+](CO)(CO)CO.CCCCCCCCC=CCCCCCCCC[P+](CO)(CO)CO.O=S(=O)([O-])[O-]
InChIInChI=1S/2C21H44O3P.H2O4S/c2*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;1-5(2,3)4/h2*9-10,22-24H,2-8,11-21H2,1H3;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyFVRDKWXKVARSDU-UHFFFAOYSA-L
MW847.17 g/mol
LogP10.44
Rot. Bonds38

About bis(tris(hydroxymethyl)-octadec-9-enylphosphanium);sulfate

bis(tris(hydroxymethyl)-octadec-9-enylphosphanium);sulfate (PubChem CID 173083760) has the molecular formula C42H88O10P2S and a molecular weight of 847.17 g/mol. Its IUPAC name is bis(tris(hydroxymethyl)-octadec-9-enylphosphanium);sulfate.

Molecular Properties

Compound Namebis(tris(hydroxymethyl)-octadec-9-enylphosphanium);sulfate
PubChem CID173083760
Molecular FormulaC42H88O10P2S
Molecular Weight847.17 g/mol
Exact Mass846.56
IUPAC Namebis(tris(hydroxymethyl)-octadec-9-enylphosphanium);sulfate
SMILESCCCCCCCCC=CCCCCCCCC[P+](CO)(CO)CO.CCCCCCCCC=CCCCCCCCC[P+](CO)(CO)CO.O=S(=O)([O-])[O-]
InChIInChI=1S/2C21H44O3P.H2O4S/c2*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;1-5(2,3)4/h2*9-10,22-24H,2-8,11-21H2,1H3;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyFVRDKWXKVARSDU-UHFFFAOYSA-L
XLogP10.44
TPSA201.64 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds38
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500847.17
LogP ≤ 510.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze bis(tris(hydroxymethyl)-octadec-9-enylphosphanium);sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tributyl-[(E)-octadec-9-enyl]phosphanium
CID 18185844
(Z)-1-hydroxyicos-11-ene-2-sulfonic acid
CID 87559008
sodium (Z)-octadec-9-ene-2-sulfonate
CID 175536487
[(Z)-17-carboxyheptadec-9-enyl]-trioctylphosphanium
CID 87530983
bis(bis(2-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium);sulfate
CID 139902801
sodium (E)-tritriacont-2-ene-1-sulfonate
CID 102060459
sodium (Z)-octadec-1-ene-1-sulfonate
CID 23695355
methanesulfonate;tributyl(hexadecyl)phosphanium
CID 86070660
methanesulfonate;tributyl(octyl)phosphanium
CID 87573493
azanium (Z)-nonadec-10-ene-1-sulfonate
CID 162350746
octadec-9-ene-1,2-diol
CID 139720566
lithium (Z)-octadec-9-enoate
CID 23673654

Frequently Asked Questions

What is the IUPAC name of bis(tris(hydroxymethyl)-octadec-9-enylphosphanium);sulfate?
The IUPAC name of bis(tris(hydroxymethyl)-octadec-9-enylphosphanium);sulfate (CID 173083760) is bis(tris(hydroxymethyl)-octadec-9-enylphosphanium);sulfate.
What is the SMILES notation for bis(tris(hydroxymethyl)-octadec-9-enylphosphanium);sulfate?
The canonical SMILES for bis(tris(hydroxymethyl)-octadec-9-enylphosphanium);sulfate is CCCCCCCCC=CCCCCCCCC[P+](CO)(CO)CO.CCCCCCCCC=CCCCCCCCC[P+](CO)(CO)CO.O=S(=O)([O-])[O-].
What is the InChIKey of bis(tris(hydroxymethyl)-octadec-9-enylphosphanium);sulfate?
The InChIKey is FVRDKWXKVARSDU-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H44O3P.H2O4S/c2*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;1-5(2,3)4/h2*9-10,22-24H,2-8,11-21H2,1H3;(H2,1,2,3,4)/q2*+1;/p-2.
What are the key properties of bis(tris(hydroxymethyl)-octadec-9-enylphosphanium);sulfate?
bis(tris(hydroxymethyl)-octadec-9-enylphosphanium);sulfate has a molecular weight of 847.17 g/mol, XLogP of 10.44, 38 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tris(hydroxymethyl)-octadec-9-enylphosphanium);sulfate is sourced from PubChem (CID 173083760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).