4-(2,3-dimethylimidazol-3-ium-1-yl)-2,2-diphenylbutanamide iodide

C21H24IN3O — CID 15516742

IUPAC4-(2,3-dimethylimidazol-3-ium-1-yl)-2,2-diphenylbutanamide iodide
SMILESCc1n(CCC(C(N)=O)(c2ccccc2)c2ccccc2)cc[n+]1C.[I-]
InChIInChI=1S/C21H23N3O.HI/c1-17-23(2)15-16-24(17)14-13-21(20(22)25,18-9-5-3-6-10-18)19-11-7-4-8-12-19;/h3-12,15-16H,13-14H2,1-2H3,(H-,22,25);1H
InChIKeyUXYGPHWBDOVVQM-UHFFFAOYSA-N
MW461.35 g/mol
LogP-0.51
Rot. Bonds6

About 4-(2,3-dimethylimidazol-3-ium-1-yl)-2,2-diphenylbutanamide iodide

4-(2,3-dimethylimidazol-3-ium-1-yl)-2,2-diphenylbutanamide iodide (PubChem CID 15516742) has the molecular formula C21H24IN3O and a molecular weight of 461.35 g/mol. Its IUPAC name is 4-(2,3-dimethylimidazol-3-ium-1-yl)-2,2-diphenylbutanamide iodide.

Molecular Properties

Compound Name4-(2,3-dimethylimidazol-3-ium-1-yl)-2,2-diphenylbutanamide iodide
PubChem CID15516742
Molecular FormulaC21H24IN3O
Molecular Weight461.35 g/mol
Exact Mass461.10
IUPAC Name4-(2,3-dimethylimidazol-3-ium-1-yl)-2,2-diphenylbutanamide iodide
SMILESCc1n(CCC(C(N)=O)(c2ccccc2)c2ccccc2)cc[n+]1C.[I-]
InChIInChI=1S/C21H23N3O.HI/c1-17-23(2)15-16-24(17)14-13-21(20(22)25,18-9-5-3-6-10-18)19-11-7-4-8-12-19;/h3-12,15-16H,13-14H2,1-2H3,(H-,22,25);1H
InChIKeyUXYGPHWBDOVVQM-UHFFFAOYSA-N
XLogP-0.51
TPSA51.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.35
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethylimidazol-3-ium-1-yl)-2,2-diphenylbutanamide iodide?
The IUPAC name of 4-(2,3-dimethylimidazol-3-ium-1-yl)-2,2-diphenylbutanamide iodide (CID 15516742) is 4-(2,3-dimethylimidazol-3-ium-1-yl)-2,2-diphenylbutanamide iodide.
What is the SMILES notation for 4-(2,3-dimethylimidazol-3-ium-1-yl)-2,2-diphenylbutanamide iodide?
The canonical SMILES for 4-(2,3-dimethylimidazol-3-ium-1-yl)-2,2-diphenylbutanamide iodide is Cc1n(CCC(C(N)=O)(c2ccccc2)c2ccccc2)cc[n+]1C.[I-].
What is the InChIKey of 4-(2,3-dimethylimidazol-3-ium-1-yl)-2,2-diphenylbutanamide iodide?
The InChIKey is UXYGPHWBDOVVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O.HI/c1-17-23(2)15-16-24(17)14-13-21(20(22)25,18-9-5-3-6-10-18)19-11-7-4-8-12-19;/h3-12,15-16H,13-14H2,1-2H3,(H-,22,25);1H.
What are the key properties of 4-(2,3-dimethylimidazol-3-ium-1-yl)-2,2-diphenylbutanamide iodide?
4-(2,3-dimethylimidazol-3-ium-1-yl)-2,2-diphenylbutanamide iodide has a molecular weight of 461.35 g/mol, XLogP of -0.51, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethylimidazol-3-ium-1-yl)-2,2-diphenylbutanamide iodide is sourced from PubChem (CID 15516742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).