2-[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]-1-(4-nitrophenyl)ethanone

C23H26N3O3+ — CID 102575515

IUPAC2-[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]-1-(4-nitrophenyl)ethanone
SMILESCC(C)c1cccc(C(C)C)c1-n1cc[n+](CC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C23H26N3O3/c1-16(2)20-6-5-7-21(17(3)4)23(20)25-13-12-24(15-25)14-22(27)18-8-10-19(11-9-18)26(28)29/h5-13,15-17H,14H2,1-4H3/q+1
InChIKeyOSLSZKPVSOJGHV-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.80
Rot. Bonds7

About 2-[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]-1-(4-nitrophenyl)ethanone

2-[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]-1-(4-nitrophenyl)ethanone (PubChem CID 102575515) has the molecular formula C23H26N3O3+ and a molecular weight of 392.48 g/mol. Its IUPAC name is 2-[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]-1-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]-1-(4-nitrophenyl)ethanone
PubChem CID102575515
Molecular FormulaC23H26N3O3+
Molecular Weight392.48 g/mol
Exact Mass392.20
IUPAC Name2-[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]-1-(4-nitrophenyl)ethanone
SMILESCC(C)c1cccc(C(C)C)c1-n1cc[n+](CC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C23H26N3O3/c1-16(2)20-6-5-7-21(17(3)4)23(20)25-13-12-24(15-25)14-22(27)18-8-10-19(11-9-18)26(28)29/h5-13,15-17H,14H2,1-4H3/q+1
InChIKeyOSLSZKPVSOJGHV-UHFFFAOYSA-N
XLogP4.80
TPSA69.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]-1-(4-nitrophenyl)ethanone 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

2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone chloride
CID 88819602
2-(4-chloropyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone
CID 54375316
2-(4-benzoylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone
CID 3667986
2-(3-acetylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone;hydrobromide
CID 126958715
2-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]acetate
CID 122389572
(3R)-3-naphthalen-1-yl-1-(4-nitrophenyl)butan-1-one
CID 101338138
1-[2-(4-nitrophenyl)-2-oxoethyl]pyridin-1-ium-4-carbonitrile bromide
CID 88819511
2-tert-butylsulfanyl-1-(4-nitrophenyl)ethanone
CID 43218957
2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide
CID 2828884
(2R)-2-methyl-4-(4-nitrophenyl)-4-oxobutanoic acid
CID 825773
1-(4-nitrophenyl)-2-(propan-2-ylamino)ethanone
CID 82101560
1-(4-nitrophenyl)-2-[1-(1-oxothietan-3-yl)-1,2,4-triazol-4-ium-4-yl]ethanone
CID 167313320

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]-1-(4-nitrophenyl)ethanone?
The IUPAC name of 2-[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]-1-(4-nitrophenyl)ethanone (CID 102575515) is 2-[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]-1-(4-nitrophenyl)ethanone.
What is the SMILES notation for 2-[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]-1-(4-nitrophenyl)ethanone?
The canonical SMILES for 2-[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]-1-(4-nitrophenyl)ethanone is CC(C)c1cccc(C(C)C)c1-n1cc[n+](CC(=O)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 2-[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]-1-(4-nitrophenyl)ethanone?
The InChIKey is OSLSZKPVSOJGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N3O3/c1-16(2)20-6-5-7-21(17(3)4)23(20)25-13-12-24(15-25)14-22(27)18-8-10-19(11-9-18)26(28)29/h5-13,15-17H,14H2,1-4H3/q+1.
What are the key properties of 2-[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]-1-(4-nitrophenyl)ethanone?
2-[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]-1-(4-nitrophenyl)ethanone has a molecular weight of 392.48 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]-1-(4-nitrophenyl)ethanone is sourced from PubChem (CID 102575515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).