2-[bis[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]amino]-6-bromobenzo[de]isoquinoline-1,3-dione;tetrahydrochloride

C32H27BrCl6N8O2 — CID 90664876

About 2-[bis[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]amino]-6-bromobenzo[de]isoquinoline-1,3-dione;tetrahydrochloride

2-[bis[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]amino]-6-bromobenzo[de]isoquinoline-1,3-dione;tetrahydrochloride (PubChem CID 90664876) has the molecular formula C32H27BrCl6N8O2 and a molecular weight of 848.24 g/mol. Its IUPAC name is 2-[bis[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]amino]-6-bromobenzo[de]isoquinoline-1,3-dione;tetrahydrochloride.

Molecular Properties

• Compound Name: 2-[bis[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]amino]-6-bromobenzo[de]isoquinoline-1,3-dione;tetrahydrochloride
• PubChem CID: 90664876
• Molecular Formula: C32H27BrCl6N8O2
• Molecular Weight: 848.24 g/mol
• Exact Mass: 843.96
• IUPAC Name: 2-[bis[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]amino]-6-bromobenzo[de]isoquinoline-1,3-dione;tetrahydrochloride
• SMILES: Cl.Cl.Cl.Cl.O=C1c2cccc3c(Br)ccc(c23)C(=O)N1N(Cc1cn(Cc2ccccc2Cl)nn1)Cc1cn(Cc2ccccc2Cl)nn1
• InChI: InChI=1S/C32H23BrCl2N8O2.4ClH/c33-27-13-12-26-30-24(27)8-5-9-25(30)31(44)43(32(26)45)42(18-22-16-40(38-36-22)14-20-6-1-3-10-28(20)34)19-23-17-41(39-37-23)15-21-7-2-4-11-29(21)35;;;;/h1-13,16-17H,14-15,18-19H2;4*1H
• InChIKey: QMEDQGOWCXVJEV-UHFFFAOYSA-N
• XLogP: 8.09
• TPSA: 102.04 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.24
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[bis[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]amino]-6-bromobenzo[de]isoquinoline-1,3-dione;tetrahydrochloride?

The IUPAC name of 2-[bis[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]amino]-6-bromobenzo[de]isoquinoline-1,3-dione;tetrahydrochloride (CID 90664876) is 2-[bis[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]amino]-6-bromobenzo[de]isoquinoline-1,3-dione;tetrahydrochloride.

What is the SMILES notation for 2-[bis[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]amino]-6-bromobenzo[de]isoquinoline-1,3-dione;tetrahydrochloride?

The canonical SMILES for 2-[bis[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]amino]-6-bromobenzo[de]isoquinoline-1,3-dione;tetrahydrochloride is Cl.Cl.Cl.Cl.O=C1c2cccc3c(Br)ccc(c23)C(=O)N1N(Cc1cn(Cc2ccccc2Cl)nn1)Cc1cn(Cc2ccccc2Cl)nn1.

What is the InChIKey of 2-[bis[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]amino]-6-bromobenzo[de]isoquinoline-1,3-dione;tetrahydrochloride?

The InChIKey is QMEDQGOWCXVJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23BrCl2N8O2.4ClH/c33-27-13-12-26-30-24(27)8-5-9-25(30)31(44)43(32(26)45)42(18-22-16-40(38-36-22)14-20-6-1-3-10-28(20)34)19-23-17-41(39-37-23)15-21-7-2-4-11-29(21)35;;;;/h1-13,16-17H,14-15,18-19H2;4*1H.

What are the key properties of 2-[bis[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]amino]-6-bromobenzo[de]isoquinoline-1,3-dione;tetrahydrochloride?

2-[bis[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]amino]-6-bromobenzo[de]isoquinoline-1,3-dione;tetrahydrochloride has a molecular weight of 848.24 g/mol, XLogP of 8.09, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[bis[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]amino]-6-bromobenzo[de]isoquinoline-1,3-dione;tetrahydrochloride is sourced from PubChem (CID 90664876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).