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

C22H24I2N4 — CID 46184873

IUPAC1-methyl-3-[[4-[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]phenyl]methyl]imidazol-1-ium diiodide
SMILESC[n+]1ccn(Cc2ccc(-c3ccc(Cn4cc[n+](C)c4)cc3)cc2)c1.[I-].[I-]
InChIInChI=1S/C22H24N4.2HI/c1-23-11-13-25(17-23)15-19-3-7-21(8-4-19)22-9-5-20(6-10-22)16-26-14-12-24(2)18-26;;/h3-14,17-18H,15-16H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyKHTKMAGQUWDCHR-UHFFFAOYSA-L
MW598.27 g/mol
LogP-3.29
Rot. Bonds5

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

1-methyl-3-[[4-[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]phenyl]methyl]imidazol-1-ium diiodide (PubChem CID 46184873) has the molecular formula C22H24I2N4 and a molecular weight of 598.27 g/mol. Its IUPAC name is 1-methyl-3-[[4-[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]phenyl]methyl]imidazol-1-ium diiodide.

Molecular Properties

Compound Name1-methyl-3-[[4-[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]phenyl]methyl]imidazol-1-ium diiodide
PubChem CID46184873
Molecular FormulaC22H24I2N4
Molecular Weight598.27 g/mol
Exact Mass598.01
IUPAC Name1-methyl-3-[[4-[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]phenyl]methyl]imidazol-1-ium diiodide
SMILESC[n+]1ccn(Cc2ccc(-c3ccc(Cn4cc[n+](C)c4)cc3)cc2)c1.[I-].[I-]
InChIInChI=1S/C22H24N4.2HI/c1-23-11-13-25(17-23)15-19-3-7-21(8-4-19)22-9-5-20(6-10-22)16-26-14-12-24(2)18-26;;/h3-14,17-18H,15-16H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyKHTKMAGQUWDCHR-UHFFFAOYSA-L
XLogP-3.29
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.27
LogP ≤ 5-3.29
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[4-[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]phenyl]methyl]imidazol-1-ium diiodide?
The IUPAC name of 1-methyl-3-[[4-[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]phenyl]methyl]imidazol-1-ium diiodide (CID 46184873) is 1-methyl-3-[[4-[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]phenyl]methyl]imidazol-1-ium diiodide.
What is the SMILES notation for 1-methyl-3-[[4-[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]phenyl]methyl]imidazol-1-ium diiodide?
The canonical SMILES for 1-methyl-3-[[4-[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]phenyl]methyl]imidazol-1-ium diiodide is C[n+]1ccn(Cc2ccc(-c3ccc(Cn4cc[n+](C)c4)cc3)cc2)c1.[I-].[I-].
What is the InChIKey of 1-methyl-3-[[4-[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]phenyl]methyl]imidazol-1-ium diiodide?
The InChIKey is KHTKMAGQUWDCHR-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H24N4.2HI/c1-23-11-13-25(17-23)15-19-3-7-21(8-4-19)22-9-5-20(6-10-22)16-26-14-12-24(2)18-26;;/h3-14,17-18H,15-16H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 1-methyl-3-[[4-[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]phenyl]methyl]imidazol-1-ium diiodide?
1-methyl-3-[[4-[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]phenyl]methyl]imidazol-1-ium diiodide has a molecular weight of 598.27 g/mol, XLogP of -3.29, 5 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)methyl]phenyl]phenyl]methyl]imidazol-1-ium diiodide is sourced from PubChem (CID 46184873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).