disodium;bis(tetradecane);sulfate

C28H60Na2O4S — CID 173098136

IUPACdisodium;bis(tetradecane);sulfate
SMILESCCCCCCCCCCCCCC.CCCCCCCCCCCCCC.O=S(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/2C14H30.2Na.H2O4S/c2*1-3-5-7-9-11-13-14-12-10-8-6-4-2;;;1-5(2,3)4/h2*3-14H2,1-2H3;;;(H2,1,2,3,4)/q;;2*+1;/p-2
InChIKeySDDSLAQJOXUPMD-UHFFFAOYSA-L
MW538.83 g/mol
LogP4.08
Rot. Bonds22

About disodium;bis(tetradecane);sulfate

disodium;bis(tetradecane);sulfate (PubChem CID 173098136) has the molecular formula C28H60Na2O4S and a molecular weight of 538.83 g/mol. Its IUPAC name is disodium;bis(tetradecane);sulfate.

Molecular Properties

Compound Namedisodium;bis(tetradecane);sulfate
PubChem CID173098136
Molecular FormulaC28H60Na2O4S
Molecular Weight538.83 g/mol
Exact Mass538.40
IUPAC Namedisodium;bis(tetradecane);sulfate
SMILESCCCCCCCCCCCCCC.CCCCCCCCCCCCCC.O=S(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/2C14H30.2Na.H2O4S/c2*1-3-5-7-9-11-13-14-12-10-8-6-4-2;;;1-5(2,3)4/h2*3-14H2,1-2H3;;;(H2,1,2,3,4)/q;;2*+1;/p-2
InChIKeySDDSLAQJOXUPMD-UHFFFAOYSA-L
XLogP4.08
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.83
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

sodium;dodecane;sulfate
CID 23355954
disodium;1-hexadecoxyoctadecane;sulfate
CID 175155385
disodium;dodecan-1-ol;molecular oxygen;sulfate
CID 174277972
disodium;1-tridecoxytridecane;sulfate
CID 57376278
octylazanium;sulfate
CID 87714647
sodium dodecane-1-sulfonate
CID 23665726
bis(nonan-1-amine);sulfate
CID 21153128
hexylazanium;sulfate
CID 88757421
zinc;octan-1-ol;sulfate
CID 174737582
dioctyltin(2+) sulfate
CID 160759291
disodium;dodecane-1-sulfonate;hydroxide
CID 141290299
sodium;sulfuric acid;tetradecane
CID 170922474

Frequently Asked Questions

What is the IUPAC name of disodium;bis(tetradecane);sulfate?
The IUPAC name of disodium;bis(tetradecane);sulfate (CID 173098136) is disodium;bis(tetradecane);sulfate.
What is the SMILES notation for disodium;bis(tetradecane);sulfate?
The canonical SMILES for disodium;bis(tetradecane);sulfate is CCCCCCCCCCCCCC.CCCCCCCCCCCCCC.O=S(=O)([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;bis(tetradecane);sulfate?
The InChIKey is SDDSLAQJOXUPMD-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H30.2Na.H2O4S/c2*1-3-5-7-9-11-13-14-12-10-8-6-4-2;;;1-5(2,3)4/h2*3-14H2,1-2H3;;;(H2,1,2,3,4)/q;;2*+1;/p-2.
What are the key properties of disodium;bis(tetradecane);sulfate?
disodium;bis(tetradecane);sulfate has a molecular weight of 538.83 g/mol, XLogP of 4.08, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;bis(tetradecane);sulfate is sourced from PubChem (CID 173098136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).