ethyl hydrogen sulfate;tributyl(ethyl)azanium

C16H38NO4S+ — CID 158231583

IUPACethyl hydrogen sulfate;tributyl(ethyl)azanium
SMILESCCCC[N+](CC)(CCCC)CCCC.CCOS(=O)(=O)O
InChIInChI=1S/C14H32N.C2H6O4S/c1-5-9-12-15(8-4,13-10-6-2)14-11-7-3;1-2-6-7(3,4)5/h5-14H2,1-4H3;2H2,1H3,(H,3,4,5)/q+1;
InChIKeyGELDODMEEMXBIV-UHFFFAOYSA-N
MW340.55 g/mol
LogP4.05
Rot. Bonds12

About ethyl hydrogen sulfate;tributyl(ethyl)azanium

ethyl hydrogen sulfate;tributyl(ethyl)azanium (PubChem CID 158231583) has the molecular formula C16H38NO4S+ and a molecular weight of 340.55 g/mol. Its IUPAC name is ethyl hydrogen sulfate;tributyl(ethyl)azanium.

Molecular Properties

Compound Nameethyl hydrogen sulfate;tributyl(ethyl)azanium
PubChem CID158231583
Molecular FormulaC16H38NO4S+
Molecular Weight340.55 g/mol
Exact Mass340.25
IUPAC Nameethyl hydrogen sulfate;tributyl(ethyl)azanium
SMILESCCCC[N+](CC)(CCCC)CCCC.CCOS(=O)(=O)O
InChIInChI=1S/C14H32N.C2H6O4S/c1-5-9-12-15(8-4,13-10-6-2)14-11-7-3;1-2-6-7(3,4)5/h5-14H2,1-4H3;2H2,1H3,(H,3,4,5)/q+1;
InChIKeyGELDODMEEMXBIV-UHFFFAOYSA-N
XLogP4.05
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.55
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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ethyl sulfate;triethyl(octadecyl)azanium
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CID 173432224
CID 173432224
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CID 174986471
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CID 175068530
potassium;hydroperoxy hydrogen sulfate;tetrabutylazanium
CID 173021966
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Frequently Asked Questions

What is the IUPAC name of ethyl hydrogen sulfate;tributyl(ethyl)azanium?
The IUPAC name of ethyl hydrogen sulfate;tributyl(ethyl)azanium (CID 158231583) is ethyl hydrogen sulfate;tributyl(ethyl)azanium.
What is the SMILES notation for ethyl hydrogen sulfate;tributyl(ethyl)azanium?
The canonical SMILES for ethyl hydrogen sulfate;tributyl(ethyl)azanium is CCCC[N+](CC)(CCCC)CCCC.CCOS(=O)(=O)O.
What is the InChIKey of ethyl hydrogen sulfate;tributyl(ethyl)azanium?
The InChIKey is GELDODMEEMXBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H32N.C2H6O4S/c1-5-9-12-15(8-4,13-10-6-2)14-11-7-3;1-2-6-7(3,4)5/h5-14H2,1-4H3;2H2,1H3,(H,3,4,5)/q+1;.
What are the key properties of ethyl hydrogen sulfate;tributyl(ethyl)azanium?
ethyl hydrogen sulfate;tributyl(ethyl)azanium has a molecular weight of 340.55 g/mol, XLogP of 4.05, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl hydrogen sulfate;tributyl(ethyl)azanium is sourced from PubChem (CID 158231583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).