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

C32H25BrCl2N10O6 — CID 72946670

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

2-[bis[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methyl]amino]-6-bromobenzo[de]isoquinoline-1,3-dione;dihydrochloride (PubChem CID 72946670) has the molecular formula C32H25BrCl2N10O6 and a molecular weight of 796.43 g/mol. Its IUPAC name is 2-[bis[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methyl]amino]-6-bromobenzo[de]isoquinoline-1,3-dione;dihydrochloride.

Molecular Properties

• Compound Name: 2-[bis[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methyl]amino]-6-bromobenzo[de]isoquinoline-1,3-dione;dihydrochloride
• PubChem CID: 72946670
• Molecular Formula: C32H25BrCl2N10O6
• Molecular Weight: 796.43 g/mol
• Exact Mass: 794.05
• IUPAC Name: 2-[bis[[1-[(4-nitrophenyl)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([N+](=O)[O-])cc2)nn1)Cc1cn(Cc2ccc([N+](=O)[O-])cc2)nn1
• InChI: InChI=1S/C32H23BrN10O6.2ClH/c33-29-13-12-28-30-26(29)2-1-3-27(30)31(44)41(32(28)45)40(18-22-16-38(36-34-22)14-20-4-8-24(9-5-20)42(46)47)19-23-17-39(37-35-23)15-21-6-10-25(11-7-21)43(48)49;;/h1-13,16-17H,14-15,18-19H2;2*1H
• InChIKey: GDPUWFQRUYFOLJ-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 188.32 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	796.43
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[bis[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methyl]amino]-6-bromobenzo[de]isoquinoline-1,3-dione;dihydrochloride (CID 72946670) is 2-[bis[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methyl]amino]-6-bromobenzo[de]isoquinoline-1,3-dione;dihydrochloride.

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

The canonical SMILES for 2-[bis[[1-[(4-nitrophenyl)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([N+](=O)[O-])cc2)nn1)Cc1cn(Cc2ccc([N+](=O)[O-])cc2)nn1.

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

The InChIKey is GDPUWFQRUYFOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23BrN10O6.2ClH/c33-29-13-12-28-30-26(29)2-1-3-27(30)31(44)41(32(28)45)40(18-22-16-38(36-34-22)14-20-4-8-24(9-5-20)42(46)47)19-23-17-39(37-35-23)15-21-6-10-25(11-7-21)43(48)49;;/h1-13,16-17H,14-15,18-19H2;2*1H.

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

2-[bis[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methyl]amino]-6-bromobenzo[de]isoquinoline-1,3-dione;dihydrochloride has a molecular weight of 796.43 g/mol, XLogP of 5.76, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[bis[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methyl]amino]-6-bromobenzo[de]isoquinoline-1,3-dione;dihydrochloride is sourced from PubChem (CID 72946670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).