2-[[4-[4-[(4-bromophenyl)methyl]-1-methylpiperazin-1-ium-1-yl]phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one bromide

C30H32Br2N2O3 — CID 172655130

About 2-[[4-[4-[(4-bromophenyl)methyl]-1-methylpiperazin-1-ium-1-yl]phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one bromide

2-[[4-[4-[(4-bromophenyl)methyl]-1-methylpiperazin-1-ium-1-yl]phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one bromide (PubChem CID 172655130) has the molecular formula C30H32Br2N2O3 and a molecular weight of 628.41 g/mol. Its IUPAC name is 2-[[4-[4-[(4-bromophenyl)methyl]-1-methylpiperazin-1-ium-1-yl]phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one bromide.

Molecular Properties

• Compound Name: 2-[[4-[4-[(4-bromophenyl)methyl]-1-methylpiperazin-1-ium-1-yl]phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one bromide
• PubChem CID: 172655130
• Molecular Formula: C30H32Br2N2O3
• Molecular Weight: 628.41 g/mol
• Exact Mass: 626.08
• IUPAC Name: 2-[[4-[4-[(4-bromophenyl)methyl]-1-methylpiperazin-1-ium-1-yl]phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one bromide
• SMILES: COc1cc2c(cc1OC)C(=O)C(=Cc1ccc([N+]3(C)CCN(Cc4ccc(Br)cc4)CC3)cc1)C2.[Br-]
• InChI: InChI=1S/C30H32BrN2O3.BrH/c1-33(14-12-32(13-15-33)20-22-4-8-25(31)9-5-22)26-10-6-21(7-11-26)16-24-17-23-18-28(35-2)29(36-3)19-27(23)30(24)34;/h4-11,16,18-19H,12-15,17,20H2,1-3H3;1H/q+1;/p-1
• InChIKey: CFLXFOWUQZZNGS-UHFFFAOYSA-M
• XLogP: 2.75
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.41
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[(4-bromophenyl)methyl]-1-methylpiperazin-1-ium-1-yl]phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one bromide?

The IUPAC name of 2-[[4-[4-[(4-bromophenyl)methyl]-1-methylpiperazin-1-ium-1-yl]phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one bromide (CID 172655130) is 2-[[4-[4-[(4-bromophenyl)methyl]-1-methylpiperazin-1-ium-1-yl]phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one bromide.

What is the SMILES notation for 2-[[4-[4-[(4-bromophenyl)methyl]-1-methylpiperazin-1-ium-1-yl]phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one bromide?

The canonical SMILES for 2-[[4-[4-[(4-bromophenyl)methyl]-1-methylpiperazin-1-ium-1-yl]phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one bromide is COc1cc2c(cc1OC)C(=O)C(=Cc1ccc([N+]3(C)CCN(Cc4ccc(Br)cc4)CC3)cc1)C2.[Br-].

What is the InChIKey of 2-[[4-[4-[(4-bromophenyl)methyl]-1-methylpiperazin-1-ium-1-yl]phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one bromide?

The InChIKey is CFLXFOWUQZZNGS-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H32BrN2O3.BrH/c1-33(14-12-32(13-15-33)20-22-4-8-25(31)9-5-22)26-10-6-21(7-11-26)16-24-17-23-18-28(35-2)29(36-3)19-27(23)30(24)34;/h4-11,16,18-19H,12-15,17,20H2,1-3H3;1H/q+1;/p-1.

What are the key properties of 2-[[4-[4-[(4-bromophenyl)methyl]-1-methylpiperazin-1-ium-1-yl]phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one bromide?

2-[[4-[4-[(4-bromophenyl)methyl]-1-methylpiperazin-1-ium-1-yl]phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one bromide has a molecular weight of 628.41 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-[(4-bromophenyl)methyl]-1-methylpiperazin-1-ium-1-yl]phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one bromide is sourced from PubChem (CID 172655130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).