butyl 2-pyridin-1-ium-1-ylethyl sulfate

C11H18NO4S+ — CID 87464258

IUPACbutyl 2-pyridin-1-ium-1-ylethyl sulfate
SMILESCCCCOS(=O)(=O)OCC[n+]1ccccc1
InChIInChI=1S/C11H18NO4S/c1-2-3-10-15-17(13,14)16-11-9-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3/q+1
InChIKeyKOYCVHCELTZOAD-UHFFFAOYSA-N
MW260.33 g/mol
LogP1.05
Rot. Bonds8

About butyl 2-pyridin-1-ium-1-ylethyl sulfate

butyl 2-pyridin-1-ium-1-ylethyl sulfate (PubChem CID 87464258) has the molecular formula C11H18NO4S+ and a molecular weight of 260.33 g/mol. Its IUPAC name is butyl 2-pyridin-1-ium-1-ylethyl sulfate.

Molecular Properties

Compound Namebutyl 2-pyridin-1-ium-1-ylethyl sulfate
PubChem CID87464258
Molecular FormulaC11H18NO4S+
Molecular Weight260.33 g/mol
Exact Mass260.10
IUPAC Namebutyl 2-pyridin-1-ium-1-ylethyl sulfate
SMILESCCCCOS(=O)(=O)OCC[n+]1ccccc1
InChIInChI=1S/C11H18NO4S/c1-2-3-10-15-17(13,14)16-11-9-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3/q+1
InChIKeyKOYCVHCELTZOAD-UHFFFAOYSA-N
XLogP1.05
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 51.05
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_1', 'substructure': 'N/A'}

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Related Compounds

butyl hexadecyl sulfate
CID 174632644
1-octadecylpyridin-1-ium;sulfuric acid
CID 67927856
benzyl butyl sulfate
CID 18317146
ditetracosyl sulfate
CID 101286725
1-butylpyridin-1-ium;sulfane
CID 174615974
pentyl undecyl sulfate
CID 174900896
1-dodecylpyridin-1-ium;methanesulfonate
CID 71381318
bis(1-dodecylpyridin-1-ium);sulfonato sulfate
CID 67854574
bis[3-(2-butoxyethoxy)propyl] sulfate
CID 139845241
1-butylpyridin-1-ium;cobalt;methanone
CID 174808200
1-hexadecylpyridin-1-ium
CID 159475499
1-dodecylpyridin-1-ium;1-tetradecylpyridin-1-ium
CID 160827832

Frequently Asked Questions

What is the IUPAC name of butyl 2-pyridin-1-ium-1-ylethyl sulfate?
The IUPAC name of butyl 2-pyridin-1-ium-1-ylethyl sulfate (CID 87464258) is butyl 2-pyridin-1-ium-1-ylethyl sulfate.
What is the SMILES notation for butyl 2-pyridin-1-ium-1-ylethyl sulfate?
The canonical SMILES for butyl 2-pyridin-1-ium-1-ylethyl sulfate is CCCCOS(=O)(=O)OCC[n+]1ccccc1.
What is the InChIKey of butyl 2-pyridin-1-ium-1-ylethyl sulfate?
The InChIKey is KOYCVHCELTZOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18NO4S/c1-2-3-10-15-17(13,14)16-11-9-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3/q+1.
What are the key properties of butyl 2-pyridin-1-ium-1-ylethyl sulfate?
butyl 2-pyridin-1-ium-1-ylethyl sulfate has a molecular weight of 260.33 g/mol, XLogP of 1.05, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-pyridin-1-ium-1-ylethyl sulfate is sourced from PubChem (CID 87464258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).