1-(2,6-ditert-butylphenyl)-3-propan-2-yl-4,5-dihydroimidazol-3-ium

C20H33N2+ — CID 57256137

IUPAC1-(2,6-ditert-butylphenyl)-3-propan-2-yl-4,5-dihydroimidazol-3-ium
SMILESCC(C)[N+]1=CN(c2c(C(C)(C)C)cccc2C(C)(C)C)CC1
InChIInChI=1S/C20H33N2/c1-15(2)21-12-13-22(14-21)18-16(19(3,4)5)10-9-11-17(18)20(6,7)8/h9-11,14-15H,12-13H2,1-8H3/q+1
InChIKeyMGOASGKSRFTLNE-UHFFFAOYSA-N
MW301.50 g/mol
LogP4.55
Rot. Bonds2

About 1-(2,6-ditert-butylphenyl)-3-propan-2-yl-4,5-dihydroimidazol-3-ium

1-(2,6-ditert-butylphenyl)-3-propan-2-yl-4,5-dihydroimidazol-3-ium (PubChem CID 57256137) has the molecular formula C20H33N2+ and a molecular weight of 301.50 g/mol. Its IUPAC name is 1-(2,6-ditert-butylphenyl)-3-propan-2-yl-4,5-dihydroimidazol-3-ium.

Molecular Properties

Compound Name1-(2,6-ditert-butylphenyl)-3-propan-2-yl-4,5-dihydroimidazol-3-ium
PubChem CID57256137
Molecular FormulaC20H33N2+
Molecular Weight301.50 g/mol
Exact Mass301.26
IUPAC Name1-(2,6-ditert-butylphenyl)-3-propan-2-yl-4,5-dihydroimidazol-3-ium
SMILESCC(C)[N+]1=CN(c2c(C(C)(C)C)cccc2C(C)(C)C)CC1
InChIInChI=1S/C20H33N2/c1-15(2)21-12-13-22(14-21)18-16(19(3,4)5)10-9-11-17(18)20(6,7)8/h9-11,14-15H,12-13H2,1-8H3/q+1
InChIKeyMGOASGKSRFTLNE-UHFFFAOYSA-N
XLogP4.55
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.50
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(2,6-ditert-butylphenyl)-3-propan-2-yl-4,5-dihydroimidazol-3-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-bis[2,6-bis(2,5-dimethylhexan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium
CID 18354170
(2S)-2-[3-[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium-1-yl]-3-phenylpropan-1-ol
CID 102348192
4,5-ditert-butyl-2,3-dihydro-1,4-benzoxazine
CID 59483844
1-tert-butyl-2,3-di(propan-2-yl)benzene
CID 58827360
1-(5-tert-butyl-2,3-dihydro-1,4-benzothiazin-4-yl)propan-2-amine
CID 84639629
2-tert-butyl-6-propan-2-ylbenzenethiol
CID 175036123
1,3-bis[2,6-bis(2,4,6-trimethylphenyl)phenyl]-4,5-dihydroimidazol-1-ium
CID 122234543
1-(2-tert-butyl-6-methylphenyl)pyrrole-2,5-dione
CID 57001906
8-tert-butyl-2-propan-2-yl-3,4-dihydro-1H-isoquinoline
CID 155242264
5-tert-butyl-3,4-dimethyl-2,3-dihydro-1,4-benzothiazine
CID 84628245
3,7-ditert-butyl-1-methylindole
CID 59882824
1-[2,6-di(pentan-3-yl)phenyl]-3-[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium
CID 71469337

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-ditert-butylphenyl)-3-propan-2-yl-4,5-dihydroimidazol-3-ium?
The IUPAC name of 1-(2,6-ditert-butylphenyl)-3-propan-2-yl-4,5-dihydroimidazol-3-ium (CID 57256137) is 1-(2,6-ditert-butylphenyl)-3-propan-2-yl-4,5-dihydroimidazol-3-ium.
What is the SMILES notation for 1-(2,6-ditert-butylphenyl)-3-propan-2-yl-4,5-dihydroimidazol-3-ium?
The canonical SMILES for 1-(2,6-ditert-butylphenyl)-3-propan-2-yl-4,5-dihydroimidazol-3-ium is CC(C)[N+]1=CN(c2c(C(C)(C)C)cccc2C(C)(C)C)CC1.
What is the InChIKey of 1-(2,6-ditert-butylphenyl)-3-propan-2-yl-4,5-dihydroimidazol-3-ium?
The InChIKey is MGOASGKSRFTLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N2/c1-15(2)21-12-13-22(14-21)18-16(19(3,4)5)10-9-11-17(18)20(6,7)8/h9-11,14-15H,12-13H2,1-8H3/q+1.
What are the key properties of 1-(2,6-ditert-butylphenyl)-3-propan-2-yl-4,5-dihydroimidazol-3-ium?
1-(2,6-ditert-butylphenyl)-3-propan-2-yl-4,5-dihydroimidazol-3-ium has a molecular weight of 301.50 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-ditert-butylphenyl)-3-propan-2-yl-4,5-dihydroimidazol-3-ium is sourced from PubChem (CID 57256137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).