ethyl-dimethyl-octylazanium;ethyl sulfate

C14H33NO4S — CID 71586800

IUPACethyl-dimethyl-octylazanium;ethyl sulfate
SMILESCCCCCCCC[N+](C)(C)CC.CCOS(=O)(=O)[O-]
InChIInChI=1S/C12H28N.C2H6O4S/c1-5-7-8-9-10-11-12-13(3,4)6-2;1-2-6-7(3,4)5/h5-12H2,1-4H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
InChIKeyXUQIHIHYTRZORE-UHFFFAOYSA-M
MW311.49 g/mol
LogP2.93
Rot. Bonds10

About ethyl-dimethyl-octylazanium;ethyl sulfate

ethyl-dimethyl-octylazanium;ethyl sulfate (PubChem CID 71586800) has the molecular formula C14H33NO4S and a molecular weight of 311.49 g/mol. Its IUPAC name is ethyl-dimethyl-octylazanium;ethyl sulfate.

Molecular Properties

Compound Nameethyl-dimethyl-octylazanium;ethyl sulfate
PubChem CID71586800
Molecular FormulaC14H33NO4S
Molecular Weight311.49 g/mol
Exact Mass311.21
IUPAC Nameethyl-dimethyl-octylazanium;ethyl sulfate
SMILESCCCCCCCC[N+](C)(C)CC.CCOS(=O)(=O)[O-]
InChIInChI=1S/C12H28N.C2H6O4S/c1-5-7-8-9-10-11-12-13(3,4)6-2;1-2-6-7(3,4)5/h5-12H2,1-4H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
InChIKeyXUQIHIHYTRZORE-UHFFFAOYSA-M
XLogP2.93
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.49
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', '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-dimethyl-octylazanium;ethyl sulfate?
The IUPAC name of ethyl-dimethyl-octylazanium;ethyl sulfate (CID 71586800) is ethyl-dimethyl-octylazanium;ethyl sulfate.
What is the SMILES notation for ethyl-dimethyl-octylazanium;ethyl sulfate?
The canonical SMILES for ethyl-dimethyl-octylazanium;ethyl sulfate is CCCCCCCC[N+](C)(C)CC.CCOS(=O)(=O)[O-].
What is the InChIKey of ethyl-dimethyl-octylazanium;ethyl sulfate?
The InChIKey is XUQIHIHYTRZORE-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H28N.C2H6O4S/c1-5-7-8-9-10-11-12-13(3,4)6-2;1-2-6-7(3,4)5/h5-12H2,1-4H3;2H2,1H3,(H,3,4,5)/q+1;/p-1.
What are the key properties of ethyl-dimethyl-octylazanium;ethyl sulfate?
ethyl-dimethyl-octylazanium;ethyl sulfate has a molecular weight of 311.49 g/mol, XLogP of 2.93, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-dimethyl-octylazanium;ethyl sulfate is sourced from PubChem (CID 71586800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).