disodium;1-dodecoxydodecane;sulfuric acid;sulfate

C24H52Na2O9S2 — CID 173313196

IUPACdisodium;1-dodecoxydodecane;sulfuric acid;sulfate
SMILESCCCCCCCCCCCCOCCCCCCCCCCCC.O=S(=O)(O)O.O=S(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C24H50O.2Na.2H2O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2;;;2*1-5(2,3)4/h3-24H2,1-2H3;;;2*(H2,1,2,3,4)/q;2*+1;;/p-2
InChIKeySWBKPAMSHRQFMR-UHFFFAOYSA-L
MW594.79 g/mol
LogP0.86
Rot. Bonds22

About disodium;1-dodecoxydodecane;sulfuric acid;sulfate

disodium;1-dodecoxydodecane;sulfuric acid;sulfate (PubChem CID 173313196) has the molecular formula C24H52Na2O9S2 and a molecular weight of 594.79 g/mol. Its IUPAC name is disodium;1-dodecoxydodecane;sulfuric acid;sulfate.

Molecular Properties

Compound Namedisodium;1-dodecoxydodecane;sulfuric acid;sulfate
PubChem CID173313196
Molecular FormulaC24H52Na2O9S2
Molecular Weight594.79 g/mol
Exact Mass594.28
IUPAC Namedisodium;1-dodecoxydodecane;sulfuric acid;sulfate
SMILESCCCCCCCCCCCCOCCCCCCCCCCCC.O=S(=O)(O)O.O=S(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C24H50O.2Na.2H2O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2;;;2*1-5(2,3)4/h3-24H2,1-2H3;;;2*(H2,1,2,3,4)/q;2*+1;;/p-2
InChIKeySWBKPAMSHRQFMR-UHFFFAOYSA-L
XLogP0.86
TPSA164.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.79
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of disodium;1-dodecoxydodecane;sulfuric acid;sulfate?
The IUPAC name of disodium;1-dodecoxydodecane;sulfuric acid;sulfate (CID 173313196) is disodium;1-dodecoxydodecane;sulfuric acid;sulfate.
What is the SMILES notation for disodium;1-dodecoxydodecane;sulfuric acid;sulfate?
The canonical SMILES for disodium;1-dodecoxydodecane;sulfuric acid;sulfate is CCCCCCCCCCCCOCCCCCCCCCCCC.O=S(=O)(O)O.O=S(=O)([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;1-dodecoxydodecane;sulfuric acid;sulfate?
The InChIKey is SWBKPAMSHRQFMR-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H50O.2Na.2H2O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2;;;2*1-5(2,3)4/h3-24H2,1-2H3;;;2*(H2,1,2,3,4)/q;2*+1;;/p-2.
What are the key properties of disodium;1-dodecoxydodecane;sulfuric acid;sulfate?
disodium;1-dodecoxydodecane;sulfuric acid;sulfate has a molecular weight of 594.79 g/mol, XLogP of 0.86, 22 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;1-dodecoxydodecane;sulfuric acid;sulfate is sourced from PubChem (CID 173313196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).