butyl-dimethyl-octylazanium;hydrogen sulfate

C14H33NO4S — CID 122481748

IUPACbutyl-dimethyl-octylazanium;hydrogen sulfate
SMILESCCCCCCCC[N+](C)(C)CCCC.O=S(=O)([O-])O
InChIInChI=1S/C14H32N.H2O4S/c1-5-7-9-10-11-12-14-15(3,4)13-8-6-2;1-5(2,3)4/h5-14H2,1-4H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyIUOJAWBOYHLVEL-UHFFFAOYSA-M
MW311.49 g/mol
LogP3.23
Rot. Bonds10

About butyl-dimethyl-octylazanium;hydrogen sulfate

butyl-dimethyl-octylazanium;hydrogen sulfate (PubChem CID 122481748) has the molecular formula C14H33NO4S and a molecular weight of 311.49 g/mol. Its IUPAC name is butyl-dimethyl-octylazanium;hydrogen sulfate.

Molecular Properties

Compound Namebutyl-dimethyl-octylazanium;hydrogen sulfate
PubChem CID122481748
Molecular FormulaC14H33NO4S
Molecular Weight311.49 g/mol
Exact Mass311.21
IUPAC Namebutyl-dimethyl-octylazanium;hydrogen sulfate
SMILESCCCCCCCC[N+](C)(C)CCCC.O=S(=O)([O-])O
InChIInChI=1S/C14H32N.H2O4S/c1-5-7-9-10-11-12-14-15(3,4)13-8-6-2;1-5(2,3)4/h5-14H2,1-4H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyIUOJAWBOYHLVEL-UHFFFAOYSA-M
XLogP3.23
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.49
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

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CID 11618701
azane;didecyl(dimethyl)azanium;hydrogen sulfate;sulfuric acid
CID 174851908
didecyl(dimethyl)azanium sulfate
CID 21195390
didecyl(dimethyl)azanium;sulfuric acid
CID 174764452
dimethyl(dioctadecyl)azanium;sulfuric acid
CID 87145734
butyl(trihexadecyl)azanium;hydrogen sulfate
CID 140570198
dimethyl(dioctadecyl)azanium;methanesulfonic acid
CID 18186056
decyl-hexyl-dimethylazanium;hydron;sulfate
CID 134207388
hexyl(trimethyl)azanium;hydrogen sulfate
CID 44721199
heptadecyl(trimethyl)azanium;hydrogen sulfate
CID 172690127
dibutyl(dimethyl)azanium;ethyl-dimethyl-sulfoazanium;hydrogen sulfate
CID 141378270
hydrogen sulfate;tetrabutylazanium
CID 520578

Frequently Asked Questions

What is the IUPAC name of butyl-dimethyl-octylazanium;hydrogen sulfate?
The IUPAC name of butyl-dimethyl-octylazanium;hydrogen sulfate (CID 122481748) is butyl-dimethyl-octylazanium;hydrogen sulfate.
What is the SMILES notation for butyl-dimethyl-octylazanium;hydrogen sulfate?
The canonical SMILES for butyl-dimethyl-octylazanium;hydrogen sulfate is CCCCCCCC[N+](C)(C)CCCC.O=S(=O)([O-])O.
What is the InChIKey of butyl-dimethyl-octylazanium;hydrogen sulfate?
The InChIKey is IUOJAWBOYHLVEL-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H32N.H2O4S/c1-5-7-9-10-11-12-14-15(3,4)13-8-6-2;1-5(2,3)4/h5-14H2,1-4H3;(H2,1,2,3,4)/q+1;/p-1.
What are the key properties of butyl-dimethyl-octylazanium;hydrogen sulfate?
butyl-dimethyl-octylazanium;hydrogen sulfate has a molecular weight of 311.49 g/mol, XLogP of 3.23, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-dimethyl-octylazanium;hydrogen sulfate is sourced from PubChem (CID 122481748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).