4,4-dimethylpentyl-(4-phenyliodoniophenyl)iodanium

C19H24I2+2 — CID 88934264

IUPAC4,4-dimethylpentyl-(4-phenyliodoniophenyl)iodanium
SMILESCC(C)(C)CCC[I+]c1ccc([I+]c2ccccc2)cc1
InChIInChI=1S/C19H24I2/c1-19(2,3)14-7-15-20-16-10-12-18(13-11-16)21-17-8-5-4-6-9-17/h4-6,8-13H,7,14-15H2,1-3H3/q+2
InChIKeyXLEIZTWRZJBSCB-UHFFFAOYSA-N
MW506.21 g/mol
LogP-1.10
Rot. Bonds6

About 4,4-dimethylpentyl-(4-phenyliodoniophenyl)iodanium

4,4-dimethylpentyl-(4-phenyliodoniophenyl)iodanium (PubChem CID 88934264) has the molecular formula C19H24I2+2 and a molecular weight of 506.21 g/mol. Its IUPAC name is 4,4-dimethylpentyl-(4-phenyliodoniophenyl)iodanium.

Molecular Properties

Compound Name4,4-dimethylpentyl-(4-phenyliodoniophenyl)iodanium
PubChem CID88934264
Molecular FormulaC19H24I2+2
Molecular Weight506.21 g/mol
Exact Mass506.00
IUPAC Name4,4-dimethylpentyl-(4-phenyliodoniophenyl)iodanium
SMILESCC(C)(C)CCC[I+]c1ccc([I+]c2ccccc2)cc1
InChIInChI=1S/C19H24I2/c1-19(2,3)14-7-15-20-16-10-12-18(13-11-16)21-17-8-5-4-6-9-17/h4-6,8-13H,7,14-15H2,1-3H3/q+2
InChIKeyXLEIZTWRZJBSCB-UHFFFAOYSA-N
XLogP-1.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.21
LogP ≤ 5-1.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4,4-dimethylpentyl-(4-phenyliodoniophenyl)iodanium with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethylpentyl-(4-phenyliodoniophenyl)iodanium?
The IUPAC name of 4,4-dimethylpentyl-(4-phenyliodoniophenyl)iodanium (CID 88934264) is 4,4-dimethylpentyl-(4-phenyliodoniophenyl)iodanium.
What is the SMILES notation for 4,4-dimethylpentyl-(4-phenyliodoniophenyl)iodanium?
The canonical SMILES for 4,4-dimethylpentyl-(4-phenyliodoniophenyl)iodanium is CC(C)(C)CCC[I+]c1ccc([I+]c2ccccc2)cc1.
What is the InChIKey of 4,4-dimethylpentyl-(4-phenyliodoniophenyl)iodanium?
The InChIKey is XLEIZTWRZJBSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24I2/c1-19(2,3)14-7-15-20-16-10-12-18(13-11-16)21-17-8-5-4-6-9-17/h4-6,8-13H,7,14-15H2,1-3H3/q+2.
What are the key properties of 4,4-dimethylpentyl-(4-phenyliodoniophenyl)iodanium?
4,4-dimethylpentyl-(4-phenyliodoniophenyl)iodanium has a molecular weight of 506.21 g/mol, XLogP of -1.10, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethylpentyl-(4-phenyliodoniophenyl)iodanium is sourced from PubChem (CID 88934264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).