ethyl sulfate;trioctylazanium

C26H57NO4S — CID 168720012

IUPACethyl sulfate;trioctylazanium
SMILESCCCCCCCC[NH+](CCCCCCCC)CCCCCCCC.CCOS(=O)(=O)[O-]
InChIInChI=1S/C24H51N.C2H6O4S/c1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;1-2-6-7(3,4)5/h4-24H2,1-3H3;2H2,1H3,(H,3,4,5)
InChIKeyBYCHEGVXYWLPNN-UHFFFAOYSA-N
MW479.81 g/mol
LogP6.44
Rot. Bonds23

About ethyl sulfate;trioctylazanium

ethyl sulfate;trioctylazanium (PubChem CID 168720012) has the molecular formula C26H57NO4S and a molecular weight of 479.81 g/mol. Its IUPAC name is ethyl sulfate;trioctylazanium.

Molecular Properties

Compound Nameethyl sulfate;trioctylazanium
PubChem CID168720012
Molecular FormulaC26H57NO4S
Molecular Weight479.81 g/mol
Exact Mass479.40
IUPAC Nameethyl sulfate;trioctylazanium
SMILESCCCCCCCC[NH+](CCCCCCCC)CCCCCCCC.CCOS(=O)(=O)[O-]
InChIInChI=1S/C24H51N.C2H6O4S/c1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;1-2-6-7(3,4)5/h4-24H2,1-3H3;2H2,1H3,(H,3,4,5)
InChIKeyBYCHEGVXYWLPNN-UHFFFAOYSA-N
XLogP6.44
TPSA70.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.81
LogP ≤ 56.44
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of ethyl sulfate;trioctylazanium?
The IUPAC name of ethyl sulfate;trioctylazanium (CID 168720012) is ethyl sulfate;trioctylazanium.
What is the SMILES notation for ethyl sulfate;trioctylazanium?
The canonical SMILES for ethyl sulfate;trioctylazanium is CCCCCCCC[NH+](CCCCCCCC)CCCCCCCC.CCOS(=O)(=O)[O-].
What is the InChIKey of ethyl sulfate;trioctylazanium?
The InChIKey is BYCHEGVXYWLPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H51N.C2H6O4S/c1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;1-2-6-7(3,4)5/h4-24H2,1-3H3;2H2,1H3,(H,3,4,5).
What are the key properties of ethyl sulfate;trioctylazanium?
ethyl sulfate;trioctylazanium has a molecular weight of 479.81 g/mol, XLogP of 6.44, 23 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl sulfate;trioctylazanium is sourced from PubChem (CID 168720012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).