(2S)-1-(3-butylimidazol-1-ium-1-yl)propan-2-ol;hydrogen sulfate

C10H20N2O5S — CID 24805553

IUPAC(2S)-1-(3-butylimidazol-1-ium-1-yl)propan-2-ol;hydrogen sulfate
SMILESCCCCn1cc[n+](C[C@H](C)O)c1.O=S(=O)([O-])O
InChIInChI=1S/C10H19N2O.H2O4S/c1-3-4-5-11-6-7-12(9-11)8-10(2)13;1-5(2,3)4/h6-7,9-10,13H,3-5,8H2,1-2H3;(H2,1,2,3,4)/q+1;/p-1/t10-;/m0./s1
InChIKeyYWXUXOGUPVTUOE-PPHPATTJSA-M
MW280.35 g/mol
LogP-0.04
Rot. Bonds5

About (2S)-1-(3-butylimidazol-1-ium-1-yl)propan-2-ol;hydrogen sulfate

(2S)-1-(3-butylimidazol-1-ium-1-yl)propan-2-ol;hydrogen sulfate (PubChem CID 24805553) has the molecular formula C10H20N2O5S and a molecular weight of 280.35 g/mol. Its IUPAC name is (2S)-1-(3-butylimidazol-1-ium-1-yl)propan-2-ol;hydrogen sulfate.

Molecular Properties

Compound Name(2S)-1-(3-butylimidazol-1-ium-1-yl)propan-2-ol;hydrogen sulfate
PubChem CID24805553
Molecular FormulaC10H20N2O5S
Molecular Weight280.35 g/mol
Exact Mass280.11
IUPAC Name(2S)-1-(3-butylimidazol-1-ium-1-yl)propan-2-ol;hydrogen sulfate
SMILESCCCCn1cc[n+](C[C@H](C)O)c1.O=S(=O)([O-])O
InChIInChI=1S/C10H19N2O.H2O4S/c1-3-4-5-11-6-7-12(9-11)8-10(2)13;1-5(2,3)4/h6-7,9-10,13H,3-5,8H2,1-2H3;(H2,1,2,3,4)/q+1;/p-1/t10-;/m0./s1
InChIKeyYWXUXOGUPVTUOE-PPHPATTJSA-M
XLogP-0.04
TPSA106.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-butyl-3-decylimidazol-3-ium;hydrogen sulfate
CID 168720001
N-[(2S)-1-(3-butylimidazol-1-ium-1-yl)-3-methylbutan-2-yl]-N-methylsulfamate
CID 24805954
(2R)-3-(3-butylimidazol-1-ium-1-yl)-2-methylpropan-1-ol
CID 102500745
(2S)-1-(3-butylimidazol-1-ium-1-yl)-N,3-dimethylbutan-2-amine
CID 24806349
1,3-dibutylimidazol-1-ium;trifluoromethanesulfonate
CID 139468131
1-butyl-3-propylimidazol-3-ium bromide
CID 16720567
1-(3-decylimidazol-1-ium-1-yl)hexan-2-ol
CID 101409300
1-butyl-3-(2-ethylhexyl)imidazol-3-ium;hydron;carbonate
CID 166679897
1-butyl-3-[1-(3-butylimidazol-1-ium-1-yl)propan-2-yl]imidazol-1-ium diiodide
CID 87273225
(2S)-1-(3-butylimidazol-1-ium-1-yl)-N,4-dimethylpentan-2-amine chloride
CID 24805556
1-propyl-3-[4-(3-propylimidazol-3-ium-1-yl)butyl]imidazol-1-ium
CID 118040993
bis(1-butyl-3-methylimidazol-3-ium);methoxymethane;sulfate
CID 175434086

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-butylimidazol-1-ium-1-yl)propan-2-ol;hydrogen sulfate?
The IUPAC name of (2S)-1-(3-butylimidazol-1-ium-1-yl)propan-2-ol;hydrogen sulfate (CID 24805553) is (2S)-1-(3-butylimidazol-1-ium-1-yl)propan-2-ol;hydrogen sulfate.
What is the SMILES notation for (2S)-1-(3-butylimidazol-1-ium-1-yl)propan-2-ol;hydrogen sulfate?
The canonical SMILES for (2S)-1-(3-butylimidazol-1-ium-1-yl)propan-2-ol;hydrogen sulfate is CCCCn1cc[n+](C[C@H](C)O)c1.O=S(=O)([O-])O.
What is the InChIKey of (2S)-1-(3-butylimidazol-1-ium-1-yl)propan-2-ol;hydrogen sulfate?
The InChIKey is YWXUXOGUPVTUOE-PPHPATTJSA-M. The full InChI is InChI=1S/C10H19N2O.H2O4S/c1-3-4-5-11-6-7-12(9-11)8-10(2)13;1-5(2,3)4/h6-7,9-10,13H,3-5,8H2,1-2H3;(H2,1,2,3,4)/q+1;/p-1/t10-;/m0./s1.
What are the key properties of (2S)-1-(3-butylimidazol-1-ium-1-yl)propan-2-ol;hydrogen sulfate?
(2S)-1-(3-butylimidazol-1-ium-1-yl)propan-2-ol;hydrogen sulfate has a molecular weight of 280.35 g/mol, XLogP of -0.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-butylimidazol-1-ium-1-yl)propan-2-ol;hydrogen sulfate is sourced from PubChem (CID 24805553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).