disodium;1-tridecoxytridecane;sulfate

C26H54Na2O5S — CID 57376278

IUPACdisodium;1-tridecoxytridecane;sulfate
SMILESCCCCCCCCCCCCCOCCCCCCCCCCCCC.O=S(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C26H54O.2Na.H2O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2;;;1-5(2,3)4/h3-26H2,1-2H3;;;(H2,1,2,3,4)/q;2*+1;/p-2
InChIKeyXQYSTRMEVGHJAW-UHFFFAOYSA-L
MW524.76 g/mol
LogP2.30
Rot. Bonds24

About disodium;1-tridecoxytridecane;sulfate

disodium;1-tridecoxytridecane;sulfate (PubChem CID 57376278) has the molecular formula C26H54Na2O5S and a molecular weight of 524.76 g/mol. Its IUPAC name is disodium;1-tridecoxytridecane;sulfate.

Molecular Properties

Compound Namedisodium;1-tridecoxytridecane;sulfate
PubChem CID57376278
Molecular FormulaC26H54Na2O5S
Molecular Weight524.76 g/mol
Exact Mass524.35
IUPAC Namedisodium;1-tridecoxytridecane;sulfate
SMILESCCCCCCCCCCCCCOCCCCCCCCCCCCC.O=S(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C26H54O.2Na.H2O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2;;;1-5(2,3)4/h3-26H2,1-2H3;;;(H2,1,2,3,4)/q;2*+1;/p-2
InChIKeyXQYSTRMEVGHJAW-UHFFFAOYSA-L
XLogP2.30
TPSA89.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.76
LogP ≤ 52.30
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-hexadecoxyoctadecane;sulfate
CID 175155385
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-[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 2-[2-[2-(2-docosoxyethoxy)ethoxy]ethoxy]ethyl sulfate
CID 175691415
sodium dodecoxymethanesulfonate
CID 58827401
disodium;bis(tetradecane);sulfate
CID 173098136

Frequently Asked Questions

What is the IUPAC name of disodium;1-tridecoxytridecane;sulfate?
The IUPAC name of disodium;1-tridecoxytridecane;sulfate (CID 57376278) is disodium;1-tridecoxytridecane;sulfate.
What is the SMILES notation for disodium;1-tridecoxytridecane;sulfate?
The canonical SMILES for disodium;1-tridecoxytridecane;sulfate is CCCCCCCCCCCCCOCCCCCCCCCCCCC.O=S(=O)([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;1-tridecoxytridecane;sulfate?
The InChIKey is XQYSTRMEVGHJAW-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H54O.2Na.H2O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2;;;1-5(2,3)4/h3-26H2,1-2H3;;;(H2,1,2,3,4)/q;2*+1;/p-2.
What are the key properties of disodium;1-tridecoxytridecane;sulfate?
disodium;1-tridecoxytridecane;sulfate has a molecular weight of 524.76 g/mol, XLogP of 2.30, 24 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;1-tridecoxytridecane;sulfate is sourced from PubChem (CID 57376278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).