lithium;docosyl dodecane-1-sulfonate;hydride

C34H71LiO3S — CID 175529583

IUPAClithium;docosyl dodecane-1-sulfonate;hydride
SMILESCCCCCCCCCCCCCCCCCCCCCCOS(=O)(=O)CCCCCCCCCCCC.[H-].[Li+]
InChIInChI=1S/C34H70O3S.Li.H/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-27-29-31-33-37-38(35,36)34-32-30-28-26-14-12-10-8-6-4-2;;/h3-34H2,1-2H3;;/q;+1;-1
InChIKeyHJKVWKLORVQQCY-UHFFFAOYSA-N
MW566.95 g/mol
LogP9.19
Rot. Bonds33

About lithium;docosyl dodecane-1-sulfonate;hydride

lithium;docosyl dodecane-1-sulfonate;hydride (PubChem CID 175529583) has the molecular formula C34H71LiO3S and a molecular weight of 566.95 g/mol. Its IUPAC name is lithium;docosyl dodecane-1-sulfonate;hydride.

Molecular Properties

Compound Namelithium;docosyl dodecane-1-sulfonate;hydride
PubChem CID175529583
Molecular FormulaC34H71LiO3S
Molecular Weight566.95 g/mol
Exact Mass566.53
IUPAC Namelithium;docosyl dodecane-1-sulfonate;hydride
SMILESCCCCCCCCCCCCCCCCCCCCCCOS(=O)(=O)CCCCCCCCCCCC.[H-].[Li+]
InChIInChI=1S/C34H70O3S.Li.H/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-27-29-31-33-37-38(35,36)34-32-30-28-26-14-12-10-8-6-4-2;;/h3-34H2,1-2H3;;/q;+1;-1
InChIKeyHJKVWKLORVQQCY-UHFFFAOYSA-N
XLogP9.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.95
LogP ≤ 59.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

sodium;dodecyl dodecane-1-sulfonate;hydride
CID 173412945
magnesium;hydride;nonyl nonane-1-sulfonate
CID 174803071
tridecyl tridecane-1-sulfonate
CID 123645713
hexadecyl octane-1-sulfonate
CID 172859291
azane;henicosyl dodecane-1-sulfonate
CID 175159978
CID 87587825
CID 87587825
butyl pentane-1-sulfonate
CID 87956203
octyl propane-1-sulfonate
CID 19702367
henicosyl 12-fluorododecane-1-sulfonate
CID 175160167
tridecyl 12-fluorododecane-1-sulfonate
CID 175157147
azane;tetradecyl 9-fluorononane-1-sulfonate
CID 175528973
potassium;hydride;3-hydroxypropyl dodecane-1-sulfonate
CID 174767901

Frequently Asked Questions

What is the IUPAC name of lithium;docosyl dodecane-1-sulfonate;hydride?
The IUPAC name of lithium;docosyl dodecane-1-sulfonate;hydride (CID 175529583) is lithium;docosyl dodecane-1-sulfonate;hydride.
What is the SMILES notation for lithium;docosyl dodecane-1-sulfonate;hydride?
The canonical SMILES for lithium;docosyl dodecane-1-sulfonate;hydride is CCCCCCCCCCCCCCCCCCCCCCOS(=O)(=O)CCCCCCCCCCCC.[H-].[Li+].
What is the InChIKey of lithium;docosyl dodecane-1-sulfonate;hydride?
The InChIKey is HJKVWKLORVQQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H70O3S.Li.H/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-27-29-31-33-37-38(35,36)34-32-30-28-26-14-12-10-8-6-4-2;;/h3-34H2,1-2H3;;/q;+1;-1.
What are the key properties of lithium;docosyl dodecane-1-sulfonate;hydride?
lithium;docosyl dodecane-1-sulfonate;hydride has a molecular weight of 566.95 g/mol, XLogP of 9.19, 33 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;docosyl dodecane-1-sulfonate;hydride is sourced from PubChem (CID 175529583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).