1-Cyclohexyl-3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium

C21H31N2+ — CID 89438571

IUPAC1-cyclohexyl-3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium
SMILESCC(C)C1=C(C(=CC=C1)C(C)C)N2C=C[N+](=C2)C3CCCCC3
InChIInChI=1S/C21H31N2/c1-16(2)19-11-8-12-20(17(3)4)21(19)23-14-13-22(15-23)18-9-6-5-7-10-18/h8,11-18H,5-7,9-10H2,1-4H3/q+1
InChIKeyUEMGLHDWTDMPFF-UHFFFAOYSA-N
MW311.50 g/mol
LogP5.80
Rot. Bonds4

About 1-Cyclohexyl-3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium

1-Cyclohexyl-3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium (PubChem CID 89438571) has the molecular formula C21H31N2+ and a molecular weight of 311.50 g/mol. Its IUPAC name is 1-cyclohexyl-3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium.

Molecular Properties

Compound Name1-Cyclohexyl-3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium
PubChem CID89438571
Molecular FormulaC21H31N2+
Molecular Weight311.50 g/mol
Exact Mass311.25
IUPAC Name1-cyclohexyl-3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium
SMILESCC(C)C1=C(C(=CC=C1)C(C)C)N2C=C[N+](=C2)C3CCCCC3
InChIInChI=1S/C21H31N2/c1-16(2)19-11-8-12-20(17(3)4)21(19)23-14-13-22(15-23)18-9-6-5-7-10-18/h8,11-18H,5-7,9-10H2,1-4H3/q+1
InChIKeyUEMGLHDWTDMPFF-UHFFFAOYSA-N
XLogP5.80
TPSA8.80 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms23
Complexity343

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.50
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 1-Cyclohexyl-3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium?
The IUPAC name of 1-Cyclohexyl-3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium (CID 89438571) is 1-cyclohexyl-3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium.
What is the SMILES notation for 1-Cyclohexyl-3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium?
The canonical SMILES for 1-Cyclohexyl-3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium is CC(C)C1=C(C(=CC=C1)C(C)C)N2C=C[N+](=C2)C3CCCCC3.
What is the InChIKey of 1-Cyclohexyl-3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium?
The InChIKey is UEMGLHDWTDMPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N2/c1-16(2)19-11-8-12-20(17(3)4)21(19)23-14-13-22(15-23)18-9-6-5-7-10-18/h8,11-18H,5-7,9-10H2,1-4H3/q+1.
What are the key properties of 1-Cyclohexyl-3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium?
1-Cyclohexyl-3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium has a molecular weight of 311.50 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-Cyclohexyl-3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium is sourced from PubChem (CID 89438571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).