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

C22H22Br2N2O2 — CID 45145321

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

3-(4-bromophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide (PubChem CID 45145321) has the molecular formula C22H22Br2N2O2 and a molecular weight of 506.24 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide.

Molecular Properties

• Compound Name: 3-(4-bromophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide
• PubChem CID: 45145321
• Molecular Formula: C22H22Br2N2O2
• Molecular Weight: 506.24 g/mol
• Exact Mass: 504.00
• IUPAC Name: 3-(4-bromophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide
• SMILES: Brc1ccc(-c2cn(-c3ccc4c(c3)OCCO4)c3[n+]2CCCCC3)cc1.[Br-]
• InChI: InChI=1S/C22H22BrN2O2.BrH/c23-17-7-5-16(6-8-17)19-15-25(22-4-2-1-3-11-24(19)22)18-9-10-20-21(14-18)27-13-12-26-20;/h5-10,14-15H,1-4,11-13H2;1H/q+1;/p-1
• InChIKey: UENJJHJVAUDKBJ-UHFFFAOYSA-M
• XLogP: 1.70
• TPSA: 27.27 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.24
LogP ≤ 5	1.70
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 3-(4-bromophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide?

The IUPAC name of 3-(4-bromophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide (CID 45145321) is 3-(4-bromophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide.

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

The canonical SMILES for 3-(4-bromophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide is Brc1ccc(-c2cn(-c3ccc4c(c3)OCCO4)c3[n+]2CCCCC3)cc1.[Br-].

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

The InChIKey is UENJJHJVAUDKBJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H22BrN2O2.BrH/c23-17-7-5-16(6-8-17)19-15-25(22-4-2-1-3-11-24(19)22)18-9-10-20-21(14-18)27-13-12-26-20;/h5-10,14-15H,1-4,11-13H2;1H/q+1;/p-1.

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

3-(4-bromophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide has a molecular weight of 506.24 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-bromophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium bromide is sourced from PubChem (CID 45145321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).