2-(1-butyl-2-icosylimidazol-1-ium-1-yl)ethanol;quinoline;bromide

C38H64BrN3O — CID 174802996

IUPAC2-(1-butyl-2-icosylimidazol-1-ium-1-yl)ethanol;quinoline;bromide
SMILESCCCCCCCCCCCCCCCCCCCCC1=NC=C[N+]1(CCO)CCCC.[Br-].c1ccc2ncccc2c1
InChIInChI=1S/C29H57N2O.C9H7N.BrH/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29-30-24-26-31(29,27-28-32)25-6-4-2;1-2-6-9-8(4-1)5-3-7-10-9;/h24,26,32H,3-23,25,27-28H2,1-2H3;1-7H;1H/q+1;;/p-1
InChIKeyZYESNRHSSIEMPE-UHFFFAOYSA-M
MW658.85 g/mol
LogP8.15
Rot. Bonds24

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

2-(1-butyl-2-icosylimidazol-1-ium-1-yl)ethanol;quinoline;bromide (PubChem CID 174802996) has the molecular formula C38H64BrN3O and a molecular weight of 658.85 g/mol. Its IUPAC name is 2-(1-butyl-2-icosylimidazol-1-ium-1-yl)ethanol;quinoline;bromide.

Molecular Properties

Compound Name2-(1-butyl-2-icosylimidazol-1-ium-1-yl)ethanol;quinoline;bromide
PubChem CID174802996
Molecular FormulaC38H64BrN3O
Molecular Weight658.85 g/mol
Exact Mass657.42
IUPAC Name2-(1-butyl-2-icosylimidazol-1-ium-1-yl)ethanol;quinoline;bromide
SMILESCCCCCCCCCCCCCCCCCCCCC1=NC=C[N+]1(CCO)CCCC.[Br-].c1ccc2ncccc2c1
InChIInChI=1S/C29H57N2O.C9H7N.BrH/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29-30-24-26-31(29,27-28-32)25-6-4-2;1-2-6-9-8(4-1)5-3-7-10-9;/h24,26,32H,3-23,25,27-28H2,1-2H3;1-7H;1H/q+1;;/p-1
InChIKeyZYESNRHSSIEMPE-UHFFFAOYSA-M
XLogP8.15
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.85
LogP ≤ 58.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-butyl-2-icosylimidazol-1-ium-1-yl)ethanol;quinoline;bromide?
The IUPAC name of 2-(1-butyl-2-icosylimidazol-1-ium-1-yl)ethanol;quinoline;bromide (CID 174802996) is 2-(1-butyl-2-icosylimidazol-1-ium-1-yl)ethanol;quinoline;bromide.
What is the SMILES notation for 2-(1-butyl-2-icosylimidazol-1-ium-1-yl)ethanol;quinoline;bromide?
The canonical SMILES for 2-(1-butyl-2-icosylimidazol-1-ium-1-yl)ethanol;quinoline;bromide is CCCCCCCCCCCCCCCCCCCCC1=NC=C[N+]1(CCO)CCCC.[Br-].c1ccc2ncccc2c1.
What is the InChIKey of 2-(1-butyl-2-icosylimidazol-1-ium-1-yl)ethanol;quinoline;bromide?
The InChIKey is ZYESNRHSSIEMPE-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H57N2O.C9H7N.BrH/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29-30-24-26-31(29,27-28-32)25-6-4-2;1-2-6-9-8(4-1)5-3-7-10-9;/h24,26,32H,3-23,25,27-28H2,1-2H3;1-7H;1H/q+1;;/p-1.
What are the key properties of 2-(1-butyl-2-icosylimidazol-1-ium-1-yl)ethanol;quinoline;bromide?
2-(1-butyl-2-icosylimidazol-1-ium-1-yl)ethanol;quinoline;bromide has a molecular weight of 658.85 g/mol, XLogP of 8.15, 24 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butyl-2-icosylimidazol-1-ium-1-yl)ethanol;quinoline;bromide is sourced from PubChem (CID 174802996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).