5,5-diethyl-6-[[7-methyl-2,9-bis(2-methylphenyl)-8H-purin-8-yl]methyl]-1-(2,4,6-trimethylphenyl)imidazo[2,1-a][2]benzazepin-4-ium

C46H49N6+ — CID 123696714

About 5,5-diethyl-6-[[7-methyl-2,9-bis(2-methylphenyl)-8H-purin-8-yl]methyl]-1-(2,4,6-trimethylphenyl)imidazo[2,1-a][2]benzazepin-4-ium

5,5-diethyl-6-[[7-methyl-2,9-bis(2-methylphenyl)-8H-purin-8-yl]methyl]-1-(2,4,6-trimethylphenyl)imidazo[2,1-a][2]benzazepin-4-ium (PubChem CID 123696714) has the molecular formula C46H49N6+ and a molecular weight of 685.94 g/mol. Its IUPAC name is 5,5-diethyl-6-[[7-methyl-2,9-bis(2-methylphenyl)-8H-purin-8-yl]methyl]-1-(2,4,6-trimethylphenyl)imidazo[2,1-a][2]benzazepin-4-ium.

Molecular Properties

• Compound Name: 5,5-diethyl-6-[[7-methyl-2,9-bis(2-methylphenyl)-8H-purin-8-yl]methyl]-1-(2,4,6-trimethylphenyl)imidazo[2,1-a][2]benzazepin-4-ium
• PubChem CID: 123696714
• Molecular Formula: C46H49N6+
• Molecular Weight: 685.94 g/mol
• Exact Mass: 685.40
• IUPAC Name: 5,5-diethyl-6-[[7-methyl-2,9-bis(2-methylphenyl)-8H-purin-8-yl]methyl]-1-(2,4,6-trimethylphenyl)imidazo[2,1-a][2]benzazepin-4-ium
• SMILES: CCC1(CC)C(CC2N(C)c3cnc(-c4ccccc4C)nc3N2c2ccccc2C)=Cc2ccccc2-c2n(-c3c(C)cc(C)cc3C)cc[n+]21
• InChI: InChI=1S/C46H49N6/c1-9-46(10-2)36(27-35-19-13-15-21-38(35)45-50(23-24-51(45)46)42-33(6)25-30(3)26-34(42)7)28-41-49(8)40-29-47-43(37-20-14-11-17-31(37)4)48-44(40)52(41)39-22-16-12-18-32(39)5/h11-27,29,41H,9-10,28H2,1-8H3/q+1
• InChIKey: GLRZMZRKRMDYDO-UHFFFAOYSA-N
• XLogP: 10.35
• TPSA: 41.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.94
LogP ≤ 5	10.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,5-diethyl-6-[[7-methyl-2,9-bis(2-methylphenyl)-8H-purin-8-yl]methyl]-1-(2,4,6-trimethylphenyl)imidazo[2,1-a][2]benzazepin-4-ium?

The IUPAC name of 5,5-diethyl-6-[[7-methyl-2,9-bis(2-methylphenyl)-8H-purin-8-yl]methyl]-1-(2,4,6-trimethylphenyl)imidazo[2,1-a][2]benzazepin-4-ium (CID 123696714) is 5,5-diethyl-6-[[7-methyl-2,9-bis(2-methylphenyl)-8H-purin-8-yl]methyl]-1-(2,4,6-trimethylphenyl)imidazo[2,1-a][2]benzazepin-4-ium.

What is the SMILES notation for 5,5-diethyl-6-[[7-methyl-2,9-bis(2-methylphenyl)-8H-purin-8-yl]methyl]-1-(2,4,6-trimethylphenyl)imidazo[2,1-a][2]benzazepin-4-ium?

The canonical SMILES for 5,5-diethyl-6-[[7-methyl-2,9-bis(2-methylphenyl)-8H-purin-8-yl]methyl]-1-(2,4,6-trimethylphenyl)imidazo[2,1-a][2]benzazepin-4-ium is CCC1(CC)C(CC2N(C)c3cnc(-c4ccccc4C)nc3N2c2ccccc2C)=Cc2ccccc2-c2n(-c3c(C)cc(C)cc3C)cc[n+]21.

What is the InChIKey of 5,5-diethyl-6-[[7-methyl-2,9-bis(2-methylphenyl)-8H-purin-8-yl]methyl]-1-(2,4,6-trimethylphenyl)imidazo[2,1-a][2]benzazepin-4-ium?

The InChIKey is GLRZMZRKRMDYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H49N6/c1-9-46(10-2)36(27-35-19-13-15-21-38(35)45-50(23-24-51(45)46)42-33(6)25-30(3)26-34(42)7)28-41-49(8)40-29-47-43(37-20-14-11-17-31(37)4)48-44(40)52(41)39-22-16-12-18-32(39)5/h11-27,29,41H,9-10,28H2,1-8H3/q+1.

What are the key properties of 5,5-diethyl-6-[[7-methyl-2,9-bis(2-methylphenyl)-8H-purin-8-yl]methyl]-1-(2,4,6-trimethylphenyl)imidazo[2,1-a][2]benzazepin-4-ium?

5,5-diethyl-6-[[7-methyl-2,9-bis(2-methylphenyl)-8H-purin-8-yl]methyl]-1-(2,4,6-trimethylphenyl)imidazo[2,1-a][2]benzazepin-4-ium has a molecular weight of 685.94 g/mol, XLogP of 10.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5-diethyl-6-[[7-methyl-2,9-bis(2-methylphenyl)-8H-purin-8-yl]methyl]-1-(2,4,6-trimethylphenyl)imidazo[2,1-a][2]benzazepin-4-ium is sourced from PubChem (CID 123696714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).