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

C32H25BrCl4N8O2 — CID 72946288

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

2-[bis[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]amino]-6-bromobenzo[de]isoquinoline-1,3-dione;dihydrochloride (PubChem CID 72946288) has the molecular formula C32H25BrCl4N8O2 and a molecular weight of 775.32 g/mol. Its IUPAC name is 2-[bis[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]amino]-6-bromobenzo[de]isoquinoline-1,3-dione;dihydrochloride.

Molecular Properties

• Compound Name: 2-[bis[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]amino]-6-bromobenzo[de]isoquinoline-1,3-dione;dihydrochloride
• PubChem CID: 72946288
• Molecular Formula: C32H25BrCl4N8O2
• Molecular Weight: 775.32 g/mol
• Exact Mass: 772.00
• IUPAC Name: 2-[bis[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]amino]-6-bromobenzo[de]isoquinoline-1,3-dione;dihydrochloride
• SMILES: Cl.Cl.O=C1c2cccc3c(Br)ccc(c23)C(=O)N1N(Cc1cn(Cc2ccc(Cl)cc2)nn1)Cc1cn(Cc2ccc(Cl)cc2)nn1
• InChI: InChI=1S/C32H23BrCl2N8O2.2ClH/c33-29-13-12-28-30-26(29)2-1-3-27(30)31(44)43(32(28)45)42(18-24-16-40(38-36-24)14-20-4-8-22(34)9-5-20)19-25-17-41(39-37-25)15-21-6-10-23(35)11-7-21;;/h1-13,16-17H,14-15,18-19H2;2*1H
• InChIKey: KCIXQCTYMQDYIT-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 102.04 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.32
LogP ≤ 5	7.25
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-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]amino]-6-bromobenzo[de]isoquinoline-1,3-dione;dihydrochloride?

The IUPAC name of 2-[bis[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]amino]-6-bromobenzo[de]isoquinoline-1,3-dione;dihydrochloride (CID 72946288) is 2-[bis[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]amino]-6-bromobenzo[de]isoquinoline-1,3-dione;dihydrochloride.

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

The canonical SMILES for 2-[bis[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]amino]-6-bromobenzo[de]isoquinoline-1,3-dione;dihydrochloride is Cl.Cl.O=C1c2cccc3c(Br)ccc(c23)C(=O)N1N(Cc1cn(Cc2ccc(Cl)cc2)nn1)Cc1cn(Cc2ccc(Cl)cc2)nn1.

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

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

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

2-[bis[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]amino]-6-bromobenzo[de]isoquinoline-1,3-dione;dihydrochloride has a molecular weight of 775.32 g/mol, XLogP of 7.25, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[bis[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]amino]-6-bromobenzo[de]isoquinoline-1,3-dione;dihydrochloride is sourced from PubChem (CID 72946288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).