2-methyl-3-(2-methyl-1-phenylimidazo[1,5-a]pyridin-2-ium-3-yl)-1-phenylimidazo[1,5-a]pyridin-2-ium diiodide

C28H24I2N4 — CID 155541230

IUPAC2-methyl-3-(2-methyl-1-phenylimidazo[1,5-a]pyridin-2-ium-3-yl)-1-phenylimidazo[1,5-a]pyridin-2-ium diiodide
SMILESC[n+]1c(-c2ccccc2)c2ccccn2c1-c1n2ccccc2c(-c2ccccc2)[n+]1C.[I-].[I-]
InChIInChI=1S/C28H24N4.2HI/c1-29-25(21-13-5-3-6-14-21)23-17-9-11-19-31(23)27(29)28-30(2)26(22-15-7-4-8-16-22)24-18-10-12-20-32(24)28;;/h3-20H,1-2H3;2*1H/q+2;;/p-2
InChIKeyWUQCHWNSVQAUPB-UHFFFAOYSA-L
MW670.34 g/mol
LogP-1.15
Rot. Bonds3

About 2-methyl-3-(2-methyl-1-phenylimidazo[1,5-a]pyridin-2-ium-3-yl)-1-phenylimidazo[1,5-a]pyridin-2-ium diiodide

2-methyl-3-(2-methyl-1-phenylimidazo[1,5-a]pyridin-2-ium-3-yl)-1-phenylimidazo[1,5-a]pyridin-2-ium diiodide (PubChem CID 155541230) has the molecular formula C28H24I2N4 and a molecular weight of 670.34 g/mol. Its IUPAC name is 2-methyl-3-(2-methyl-1-phenylimidazo[1,5-a]pyridin-2-ium-3-yl)-1-phenylimidazo[1,5-a]pyridin-2-ium diiodide.

Molecular Properties

Compound Name2-methyl-3-(2-methyl-1-phenylimidazo[1,5-a]pyridin-2-ium-3-yl)-1-phenylimidazo[1,5-a]pyridin-2-ium diiodide
PubChem CID155541230
Molecular FormulaC28H24I2N4
Molecular Weight670.34 g/mol
Exact Mass670.01
IUPAC Name2-methyl-3-(2-methyl-1-phenylimidazo[1,5-a]pyridin-2-ium-3-yl)-1-phenylimidazo[1,5-a]pyridin-2-ium diiodide
SMILESC[n+]1c(-c2ccccc2)c2ccccn2c1-c1n2ccccc2c(-c2ccccc2)[n+]1C.[I-].[I-]
InChIInChI=1S/C28H24N4.2HI/c1-29-25(21-13-5-3-6-14-21)23-17-9-11-19-31(23)27(29)28-30(2)26(22-15-7-4-8-16-22)24-18-10-12-20-32(24)28;;/h3-20H,1-2H3;2*1H/q+2;;/p-2
InChIKeyWUQCHWNSVQAUPB-UHFFFAOYSA-L
XLogP-1.15
TPSA16.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.34
LogP ≤ 5-1.15
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 2-methyl-3-(2-methyl-1-phenylimidazo[1,5-a]pyridin-2-ium-3-yl)-1-phenylimidazo[1,5-a]pyridin-2-ium diiodide?
The IUPAC name of 2-methyl-3-(2-methyl-1-phenylimidazo[1,5-a]pyridin-2-ium-3-yl)-1-phenylimidazo[1,5-a]pyridin-2-ium diiodide (CID 155541230) is 2-methyl-3-(2-methyl-1-phenylimidazo[1,5-a]pyridin-2-ium-3-yl)-1-phenylimidazo[1,5-a]pyridin-2-ium diiodide.
What is the SMILES notation for 2-methyl-3-(2-methyl-1-phenylimidazo[1,5-a]pyridin-2-ium-3-yl)-1-phenylimidazo[1,5-a]pyridin-2-ium diiodide?
The canonical SMILES for 2-methyl-3-(2-methyl-1-phenylimidazo[1,5-a]pyridin-2-ium-3-yl)-1-phenylimidazo[1,5-a]pyridin-2-ium diiodide is C[n+]1c(-c2ccccc2)c2ccccn2c1-c1n2ccccc2c(-c2ccccc2)[n+]1C.[I-].[I-].
What is the InChIKey of 2-methyl-3-(2-methyl-1-phenylimidazo[1,5-a]pyridin-2-ium-3-yl)-1-phenylimidazo[1,5-a]pyridin-2-ium diiodide?
The InChIKey is WUQCHWNSVQAUPB-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H24N4.2HI/c1-29-25(21-13-5-3-6-14-21)23-17-9-11-19-31(23)27(29)28-30(2)26(22-15-7-4-8-16-22)24-18-10-12-20-32(24)28;;/h3-20H,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 2-methyl-3-(2-methyl-1-phenylimidazo[1,5-a]pyridin-2-ium-3-yl)-1-phenylimidazo[1,5-a]pyridin-2-ium diiodide?
2-methyl-3-(2-methyl-1-phenylimidazo[1,5-a]pyridin-2-ium-3-yl)-1-phenylimidazo[1,5-a]pyridin-2-ium diiodide has a molecular weight of 670.34 g/mol, XLogP of -1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-methyl-1-phenylimidazo[1,5-a]pyridin-2-ium-3-yl)-1-phenylimidazo[1,5-a]pyridin-2-ium diiodide is sourced from PubChem (CID 155541230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).