1-butyl-4-methylpyridin-1-ium;hydrogen sulfate

C10H17NO4S — CID 67481189

IUPAC1-butyl-4-methylpyridin-1-ium;hydrogen sulfate
SMILESCCCC[n+]1ccc(C)cc1.O=S(=O)([O-])O
InChIInChI=1S/C10H16N.H2O4S/c1-3-4-7-11-8-5-10(2)6-9-11;1-5(2,3)4/h5-6,8-9H,3-4,7H2,1-2H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyKDVOTBWLCPPNNC-UHFFFAOYSA-M
MW247.32 g/mol
LogP1.09
Rot. Bonds3

About 1-butyl-4-methylpyridin-1-ium;hydrogen sulfate

1-butyl-4-methylpyridin-1-ium;hydrogen sulfate (PubChem CID 67481189) has the molecular formula C10H17NO4S and a molecular weight of 247.32 g/mol. Its IUPAC name is 1-butyl-4-methylpyridin-1-ium;hydrogen sulfate.

Molecular Properties

Compound Name1-butyl-4-methylpyridin-1-ium;hydrogen sulfate
PubChem CID67481189
Molecular FormulaC10H17NO4S
Molecular Weight247.32 g/mol
Exact Mass247.09
IUPAC Name1-butyl-4-methylpyridin-1-ium;hydrogen sulfate
SMILESCCCC[n+]1ccc(C)cc1.O=S(=O)([O-])O
InChIInChI=1S/C10H16N.H2O4S/c1-3-4-7-11-8-5-10(2)6-9-11;1-5(2,3)4/h5-6,8-9H,3-4,7H2,1-2H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyKDVOTBWLCPPNNC-UHFFFAOYSA-M
XLogP1.09
TPSA81.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

1-dodecyl-4-methylpyridin-1-ium;trifluoromethanesulfonate
CID 171615379
1-butyl-4-ethylpyridin-1-ium;methanesulfonate
CID 171570480
4-(4-methylpyridin-1-ium-1-yl)butane-1-sulfonic acid
CID 13169114
1-butyl-4-methylpyridin-1-ium;copper;tetrafluoroborate
CID 87482027
sodium;1-butyl-4-methylpyridin-1-ium;hydride;tetrafluoroborate
CID 173026044
1-butyl-3-methylpyridin-1-ium;1-butyl-4-methylpyridin-1-ium;diiodide
CID 172850562
hexakis(fluoro-dioxido-oxo-λ5-phosphane);dodecakis(4-methyl-1-pentylpyridin-1-ium)
CID 173063522
1-butyl-4-propylpyridin-1-ium;methanesulfonic acid
CID 175583763
4-methylbenzenesulfonate;1-octadecylpyridin-1-ium
CID 18183802
methanesulfonate;1-octyl-4-(1-octylpyridin-1-ium-4-yl)pyridin-1-ium
CID 71429108
1-hexyl-4-(1-hexylpyridin-1-ium-4-yl)pyridin-1-ium;methanesulfonate
CID 71429109
4-methyl-1-[8-(4-methylpyridin-1-ium-1-yl)octyl]pyridin-1-ium
CID 10813744

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-methylpyridin-1-ium;hydrogen sulfate?
The IUPAC name of 1-butyl-4-methylpyridin-1-ium;hydrogen sulfate (CID 67481189) is 1-butyl-4-methylpyridin-1-ium;hydrogen sulfate.
What is the SMILES notation for 1-butyl-4-methylpyridin-1-ium;hydrogen sulfate?
The canonical SMILES for 1-butyl-4-methylpyridin-1-ium;hydrogen sulfate is CCCC[n+]1ccc(C)cc1.O=S(=O)([O-])O.
What is the InChIKey of 1-butyl-4-methylpyridin-1-ium;hydrogen sulfate?
The InChIKey is KDVOTBWLCPPNNC-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H16N.H2O4S/c1-3-4-7-11-8-5-10(2)6-9-11;1-5(2,3)4/h5-6,8-9H,3-4,7H2,1-2H3;(H2,1,2,3,4)/q+1;/p-1.
What are the key properties of 1-butyl-4-methylpyridin-1-ium;hydrogen sulfate?
1-butyl-4-methylpyridin-1-ium;hydrogen sulfate has a molecular weight of 247.32 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-methylpyridin-1-ium;hydrogen sulfate is sourced from PubChem (CID 67481189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).