2-(3-tert-butyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol

C9H19N2O+ — CID 134862840

IUPAC2-(3-tert-butyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol
SMILESCC(C)(C)N1C=[N+](CCO)CC1
InChIInChI=1S/C9H19N2O/c1-9(2,3)11-5-4-10(8-11)6-7-12/h8,12H,4-7H2,1-3H3/q+1
InChIKeySVJVMOCRZQYHPK-UHFFFAOYSA-N
MW171.26 g/mol
LogP0.13
Rot. Bonds2

About 2-(3-tert-butyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol

2-(3-tert-butyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol (PubChem CID 134862840) has the molecular formula C9H19N2O+ and a molecular weight of 171.26 g/mol. Its IUPAC name is 2-(3-tert-butyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol.

Molecular Properties

Compound Name2-(3-tert-butyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol
PubChem CID134862840
Molecular FormulaC9H19N2O+
Molecular Weight171.26 g/mol
Exact Mass171.15
IUPAC Name2-(3-tert-butyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol
SMILESCC(C)(C)N1C=[N+](CCO)CC1
InChIInChI=1S/C9H19N2O/c1-9(2,3)11-5-4-10(8-11)6-7-12/h8,12H,4-7H2,1-3H3/q+1
InChIKeySVJVMOCRZQYHPK-UHFFFAOYSA-N
XLogP0.13
TPSA26.48 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.26
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol?
The IUPAC name of 2-(3-tert-butyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol (CID 134862840) is 2-(3-tert-butyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol.
What is the SMILES notation for 2-(3-tert-butyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol?
The canonical SMILES for 2-(3-tert-butyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol is CC(C)(C)N1C=[N+](CCO)CC1.
What is the InChIKey of 2-(3-tert-butyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol?
The InChIKey is SVJVMOCRZQYHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N2O/c1-9(2,3)11-5-4-10(8-11)6-7-12/h8,12H,4-7H2,1-3H3/q+1.
What are the key properties of 2-(3-tert-butyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol?
2-(3-tert-butyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol has a molecular weight of 171.26 g/mol, XLogP of 0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol is sourced from PubChem (CID 134862840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).