2-butyl-4,7-bis(iodomethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazine

C25H24I2N8 — CID 20604726

About 2-butyl-4,7-bis(iodomethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazine

2-butyl-4,7-bis(iodomethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazine (PubChem CID 20604726) has the molecular formula C25H24I2N8 and a molecular weight of 690.33 g/mol. Its IUPAC name is 2-butyl-4,7-bis(iodomethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazine.

Molecular Properties

• Compound Name: 2-butyl-4,7-bis(iodomethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazine
• PubChem CID: 20604726
• Molecular Formula: C25H24I2N8
• Molecular Weight: 690.33 g/mol
• Exact Mass: 690.02
• IUPAC Name: 2-butyl-4,7-bis(iodomethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazine
• SMILES: CCCCc1nc2c(CI)nnc(CI)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C25H24I2N8/c1-2-3-8-22-28-23-20(13-26)29-30-21(14-27)24(23)35(22)15-16-9-11-17(12-10-16)18-6-4-5-7-19(18)25-31-33-34-32-25/h4-7,9-12H,2-3,8,13-15H2,1H3,(H,31,32,33,34)
• InChIKey: YEDZUMMEOSYHSM-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 98.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.33
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4,7-bis(iodomethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazine?

The IUPAC name of 2-butyl-4,7-bis(iodomethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazine (CID 20604726) is 2-butyl-4,7-bis(iodomethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazine.

What is the SMILES notation for 2-butyl-4,7-bis(iodomethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazine?

The canonical SMILES for 2-butyl-4,7-bis(iodomethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazine is CCCCc1nc2c(CI)nnc(CI)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 2-butyl-4,7-bis(iodomethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazine?

The InChIKey is YEDZUMMEOSYHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24I2N8/c1-2-3-8-22-28-23-20(13-26)29-30-21(14-27)24(23)35(22)15-16-9-11-17(12-10-16)18-6-4-5-7-19(18)25-31-33-34-32-25/h4-7,9-12H,2-3,8,13-15H2,1H3,(H,31,32,33,34).

What are the key properties of 2-butyl-4,7-bis(iodomethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazine?

2-butyl-4,7-bis(iodomethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazine has a molecular weight of 690.33 g/mol, XLogP of 5.93, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-4,7-bis(iodomethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazine is sourced from PubChem (CID 20604726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).