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

C26H28BrClN2O — CID 45132355

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

2-[3-(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone bromide (PubChem CID 45132355) has the molecular formula C26H28BrClN2O and a molecular weight of 499.88 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone bromide.

Molecular Properties

• Compound Name: 2-[3-(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone bromide
• PubChem CID: 45132355
• Molecular Formula: C26H28BrClN2O
• Molecular Weight: 499.88 g/mol
• Exact Mass: 498.11
• IUPAC Name: 2-[3-(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone bromide
• SMILES: O=C(C[n+]1cc(-c2ccc(Cl)cc2)n2c1CCCCC2)c1ccc2c(c1)CCCC2.[Br-]
• InChI: InChI=1S/C26H28ClN2O.BrH/c27-23-13-11-20(12-14-23)24-17-28(26-8-2-1-5-15-29(24)26)18-25(30)22-10-9-19-6-3-4-7-21(19)16-22;/h9-14,16-17H,1-8,15,18H2;1H/q+1;/p-1
• InChIKey: NCHDMFVHWDNWOW-UHFFFAOYSA-M
• XLogP: 2.59
• TPSA: 25.88 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.88
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-chlorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone bromide?

The IUPAC name of 2-[3-(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone bromide (CID 45132355) is 2-[3-(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone bromide.

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

The canonical SMILES for 2-[3-(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone bromide is O=C(C[n+]1cc(-c2ccc(Cl)cc2)n2c1CCCCC2)c1ccc2c(c1)CCCC2.[Br-].

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

The InChIKey is NCHDMFVHWDNWOW-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H28ClN2O.BrH/c27-23-13-11-20(12-14-23)24-17-28(26-8-2-1-5-15-29(24)26)18-25(30)22-10-9-19-6-3-4-7-21(19)16-22;/h9-14,16-17H,1-8,15,18H2;1H/q+1;/p-1.

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

2-[3-(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone bromide has a molecular weight of 499.88 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone bromide is sourced from PubChem (CID 45132355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).