2-[3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide

C23H24Br2N2O2 — CID 45135581

About 2-[3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide

2-[3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide (PubChem CID 45135581) has the molecular formula C23H24Br2N2O2 and a molecular weight of 520.27 g/mol. Its IUPAC name is 2-[3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide.

Molecular Properties

• Compound Name: 2-[3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide
• PubChem CID: 45135581
• Molecular Formula: C23H24Br2N2O2
• Molecular Weight: 520.27 g/mol
• Exact Mass: 518.02
• IUPAC Name: 2-[3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide
• SMILES: COc1ccc(C(=O)C[n+]2cc(-c3ccc(Br)cc3)n3c2CCCCC3)cc1.[Br-]
• InChI: InChI=1S/C23H24BrN2O2.BrH/c1-28-20-12-8-18(9-13-20)22(27)16-25-15-21(17-6-10-19(24)11-7-17)26-14-4-2-3-5-23(25)26;/h6-13,15H,2-5,14,16H2,1H3;1H/q+1;/p-1
• InChIKey: PRVHYGPAPGEFDQ-UHFFFAOYSA-M
• XLogP: 1.83
• TPSA: 35.11 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.27
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide?

The IUPAC name of 2-[3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide (CID 45135581) is 2-[3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide.

What is the SMILES notation for 2-[3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide?

The canonical SMILES for 2-[3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide is COc1ccc(C(=O)C[n+]2cc(-c3ccc(Br)cc3)n3c2CCCCC3)cc1.[Br-].

What is the InChIKey of 2-[3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide?

The InChIKey is PRVHYGPAPGEFDQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H24BrN2O2.BrH/c1-28-20-12-8-18(9-13-20)22(27)16-25-15-21(17-6-10-19(24)11-7-17)26-14-4-2-3-5-23(25)26;/h6-13,15H,2-5,14,16H2,1H3;1H/q+1;/p-1.

What are the key properties of 2-[3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide?

2-[3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide has a molecular weight of 520.27 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide is sourced from PubChem (CID 45135581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).