1-methyl-3-[4-[4-(3-methylimidazol-3-ium-1-yl)phenyl]phenyl]imidazol-1-ium diiodide

C20H20I2N4 — CID 46185136

IUPAC1-methyl-3-[4-[4-(3-methylimidazol-3-ium-1-yl)phenyl]phenyl]imidazol-1-ium diiodide
SMILESC[n+]1ccn(-c2ccc(-c3ccc(-n4cc[n+](C)c4)cc3)cc2)c1.[I-].[I-]
InChIInChI=1S/C20H20N4.2HI/c1-21-11-13-23(15-21)19-7-3-17(4-8-19)18-5-9-20(10-6-18)24-14-12-22(2)16-24;;/h3-16H,1-2H3;2*1H/q+2;;/p-2
InChIKeyRKGNFEDPCXYBKV-UHFFFAOYSA-L
MW570.22 g/mol
LogP-3.41
Rot. Bonds3

About 1-methyl-3-[4-[4-(3-methylimidazol-3-ium-1-yl)phenyl]phenyl]imidazol-1-ium diiodide

1-methyl-3-[4-[4-(3-methylimidazol-3-ium-1-yl)phenyl]phenyl]imidazol-1-ium diiodide (PubChem CID 46185136) has the molecular formula C20H20I2N4 and a molecular weight of 570.22 g/mol. Its IUPAC name is 1-methyl-3-[4-[4-(3-methylimidazol-3-ium-1-yl)phenyl]phenyl]imidazol-1-ium diiodide.

Molecular Properties

Compound Name1-methyl-3-[4-[4-(3-methylimidazol-3-ium-1-yl)phenyl]phenyl]imidazol-1-ium diiodide
PubChem CID46185136
Molecular FormulaC20H20I2N4
Molecular Weight570.22 g/mol
Exact Mass569.98
IUPAC Name1-methyl-3-[4-[4-(3-methylimidazol-3-ium-1-yl)phenyl]phenyl]imidazol-1-ium diiodide
SMILESC[n+]1ccn(-c2ccc(-c3ccc(-n4cc[n+](C)c4)cc3)cc2)c1.[I-].[I-]
InChIInChI=1S/C20H20N4.2HI/c1-21-11-13-23(15-21)19-7-3-17(4-8-19)18-5-9-20(10-6-18)24-14-12-22(2)16-24;;/h3-16H,1-2H3;2*1H/q+2;;/p-2
InChIKeyRKGNFEDPCXYBKV-UHFFFAOYSA-L
XLogP-3.41
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.22
LogP ≤ 5-3.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-methyl-3-[4-[4-(3-methylimidazol-3-ium-1-yl)phenyl]phenyl]imidazol-1-ium diiodide 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 1-methyl-3-[4-[4-(3-methylimidazol-3-ium-1-yl)phenyl]phenyl]imidazol-1-ium diiodide?
The IUPAC name of 1-methyl-3-[4-[4-(3-methylimidazol-3-ium-1-yl)phenyl]phenyl]imidazol-1-ium diiodide (CID 46185136) is 1-methyl-3-[4-[4-(3-methylimidazol-3-ium-1-yl)phenyl]phenyl]imidazol-1-ium diiodide.
What is the SMILES notation for 1-methyl-3-[4-[4-(3-methylimidazol-3-ium-1-yl)phenyl]phenyl]imidazol-1-ium diiodide?
The canonical SMILES for 1-methyl-3-[4-[4-(3-methylimidazol-3-ium-1-yl)phenyl]phenyl]imidazol-1-ium diiodide is C[n+]1ccn(-c2ccc(-c3ccc(-n4cc[n+](C)c4)cc3)cc2)c1.[I-].[I-].
What is the InChIKey of 1-methyl-3-[4-[4-(3-methylimidazol-3-ium-1-yl)phenyl]phenyl]imidazol-1-ium diiodide?
The InChIKey is RKGNFEDPCXYBKV-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H20N4.2HI/c1-21-11-13-23(15-21)19-7-3-17(4-8-19)18-5-9-20(10-6-18)24-14-12-22(2)16-24;;/h3-16H,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 1-methyl-3-[4-[4-(3-methylimidazol-3-ium-1-yl)phenyl]phenyl]imidazol-1-ium diiodide?
1-methyl-3-[4-[4-(3-methylimidazol-3-ium-1-yl)phenyl]phenyl]imidazol-1-ium diiodide has a molecular weight of 570.22 g/mol, XLogP of -3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-[4-(3-methylimidazol-3-ium-1-yl)phenyl]phenyl]imidazol-1-ium diiodide is sourced from PubChem (CID 46185136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).