2-(1-butylimidazol-1-ium-1-yl)ethanol;quinoline;bromide

C18H24BrN3O — CID 174802740

IUPAC2-(1-butylimidazol-1-ium-1-yl)ethanol;quinoline;bromide
SMILESCCCC[N+]1(CCO)C=CN=C1.[Br-].c1ccc2ncccc2c1
InChIInChI=1S/C9H17N2O.C9H7N.BrH/c1-2-3-5-11(7-8-12)6-4-10-9-11;1-2-6-9-8(4-1)5-3-7-10-9;/h4,6,9,12H,2-3,5,7-8H2,1H3;1-7H;1H/q+1;;/p-1
InChIKeyXWIBQRRGTRDCJY-UHFFFAOYSA-M
MW378.31 g/mol
LogP0.35
Rot. Bonds5

About 2-(1-butylimidazol-1-ium-1-yl)ethanol;quinoline;bromide

2-(1-butylimidazol-1-ium-1-yl)ethanol;quinoline;bromide (PubChem CID 174802740) has the molecular formula C18H24BrN3O and a molecular weight of 378.31 g/mol. Its IUPAC name is 2-(1-butylimidazol-1-ium-1-yl)ethanol;quinoline;bromide.

Molecular Properties

Compound Name2-(1-butylimidazol-1-ium-1-yl)ethanol;quinoline;bromide
PubChem CID174802740
Molecular FormulaC18H24BrN3O
Molecular Weight378.31 g/mol
Exact Mass377.11
IUPAC Name2-(1-butylimidazol-1-ium-1-yl)ethanol;quinoline;bromide
SMILESCCCC[N+]1(CCO)C=CN=C1.[Br-].c1ccc2ncccc2c1
InChIInChI=1S/C9H17N2O.C9H7N.BrH/c1-2-3-5-11(7-8-12)6-4-10-9-11;1-2-6-9-8(4-1)5-3-7-10-9;/h4,6,9,12H,2-3,5,7-8H2,1H3;1-7H;1H/q+1;;/p-1
InChIKeyXWIBQRRGTRDCJY-UHFFFAOYSA-M
XLogP0.35
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.31
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-butyl-2-icosylimidazol-1-ium-1-yl)ethanol;quinoline;bromide
CID 174802996
propan-1-ol;quinoline
CID 160910097
pentylhydrazine;quinoline
CID 175186682
ethane;methanol;quinoline
CID 90686502
quinoline
CID 76974643
nonanoic acid;quinoline
CID 173189008
quinoline;tetramethylsilane
CID 91292784
CID 160566295
CID 160566295
osmium(2+);quinoline
CID 158407120
CID 175273158
CID 175273158
platinum(2+);quinoline
CID 50910245
hydron;quinoline
CID 131854096

Frequently Asked Questions

What is the IUPAC name of 2-(1-butylimidazol-1-ium-1-yl)ethanol;quinoline;bromide?
The IUPAC name of 2-(1-butylimidazol-1-ium-1-yl)ethanol;quinoline;bromide (CID 174802740) is 2-(1-butylimidazol-1-ium-1-yl)ethanol;quinoline;bromide.
What is the SMILES notation for 2-(1-butylimidazol-1-ium-1-yl)ethanol;quinoline;bromide?
The canonical SMILES for 2-(1-butylimidazol-1-ium-1-yl)ethanol;quinoline;bromide is CCCC[N+]1(CCO)C=CN=C1.[Br-].c1ccc2ncccc2c1.
What is the InChIKey of 2-(1-butylimidazol-1-ium-1-yl)ethanol;quinoline;bromide?
The InChIKey is XWIBQRRGTRDCJY-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H17N2O.C9H7N.BrH/c1-2-3-5-11(7-8-12)6-4-10-9-11;1-2-6-9-8(4-1)5-3-7-10-9;/h4,6,9,12H,2-3,5,7-8H2,1H3;1-7H;1H/q+1;;/p-1.
What are the key properties of 2-(1-butylimidazol-1-ium-1-yl)ethanol;quinoline;bromide?
2-(1-butylimidazol-1-ium-1-yl)ethanol;quinoline;bromide has a molecular weight of 378.31 g/mol, XLogP of 0.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butylimidazol-1-ium-1-yl)ethanol;quinoline;bromide is sourced from PubChem (CID 174802740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).