disodium;1-hexadecoxyoctadecane;sulfate

C34H70Na2O5S — CID 175155385

IUPACdisodium;1-hexadecoxyoctadecane;sulfate
SMILESCCCCCCCCCCCCCCCCCCOCCCCCCCCCCCCCCCC.O=S(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C34H70O.2Na.H2O4S/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2;;;1-5(2,3)4/h3-34H2,1-2H3;;;(H2,1,2,3,4)/q;2*+1;/p-2
InChIKeyUMIJABBBASCVFY-UHFFFAOYSA-L
MW636.98 g/mol
LogP5.42
Rot. Bonds32

About disodium;1-hexadecoxyoctadecane;sulfate

disodium;1-hexadecoxyoctadecane;sulfate (PubChem CID 175155385) has the molecular formula C34H70Na2O5S and a molecular weight of 636.98 g/mol. Its IUPAC name is disodium;1-hexadecoxyoctadecane;sulfate.

Molecular Properties

Compound Namedisodium;1-hexadecoxyoctadecane;sulfate
PubChem CID175155385
Molecular FormulaC34H70Na2O5S
Molecular Weight636.98 g/mol
Exact Mass636.47
IUPAC Namedisodium;1-hexadecoxyoctadecane;sulfate
SMILESCCCCCCCCCCCCCCCCCCOCCCCCCCCCCCCCCCC.O=S(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C34H70O.2Na.H2O4S/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2;;;1-5(2,3)4/h3-34H2,1-2H3;;;(H2,1,2,3,4)/q;2*+1;/p-2
InChIKeyUMIJABBBASCVFY-UHFFFAOYSA-L
XLogP5.42
TPSA89.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.98
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

disodium;1-tridecoxytridecane;sulfate
CID 57376278
dialuminum;1-tetradecoxytetradecane;trisulfate
CID 173452231
diazanium;1-hexadecoxyhexadecane;sulfate
CID 158502564
zinc;1-dodecoxydodecane;sulfate
CID 23023257
disodium;1-dodecoxydodecane;sulfuric acid;sulfate
CID 173313196
disodium;1-hexadecoxyhexadecane;oxirane;sulfate
CID 174533753
sodium 4-decoxybutyl sulfate
CID 23689434
sodium 4-(2-octadecoxyethoxy)butane-1-sulfonate
CID 153455572
sodium 2-[2-[2-(2-docosoxyethoxy)ethoxy]ethoxy]ethyl sulfate
CID 175691415
sodium 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-docosoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanesulfonate
CID 175793635
sodium dodecoxymethanesulfonate
CID 58827401
disodium;bis(tetradecane);sulfate
CID 173098136

Frequently Asked Questions

What is the IUPAC name of disodium;1-hexadecoxyoctadecane;sulfate?
The IUPAC name of disodium;1-hexadecoxyoctadecane;sulfate (CID 175155385) is disodium;1-hexadecoxyoctadecane;sulfate.
What is the SMILES notation for disodium;1-hexadecoxyoctadecane;sulfate?
The canonical SMILES for disodium;1-hexadecoxyoctadecane;sulfate is CCCCCCCCCCCCCCCCCCOCCCCCCCCCCCCCCCC.O=S(=O)([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;1-hexadecoxyoctadecane;sulfate?
The InChIKey is UMIJABBBASCVFY-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H70O.2Na.H2O4S/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2;;;1-5(2,3)4/h3-34H2,1-2H3;;;(H2,1,2,3,4)/q;2*+1;/p-2.
What are the key properties of disodium;1-hexadecoxyoctadecane;sulfate?
disodium;1-hexadecoxyoctadecane;sulfate has a molecular weight of 636.98 g/mol, XLogP of 5.42, 32 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;1-hexadecoxyoctadecane;sulfate is sourced from PubChem (CID 175155385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).