3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-[6-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide

C40H48Br2N4O4 — CID 10440396

IUPAC3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-[6-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide
SMILESC[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O.[Br-].[Br-]
InChIInChI=1S/C40H48N4O4.2BrH/c1-43(2,27-13-23-41-37(45)31-19-9-15-29-16-10-20-32(35(29)31)38(41)46)25-7-5-6-8-26-44(3,4)28-14-24-42-39(47)33-21-11-17-30-18-12-22-34(36(30)33)40(42)48;;/h9-12,15-22H,5-8,13-14,23-28H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyPTVCYHXWKZIOKB-UHFFFAOYSA-L
MW808.66 g/mol
LogP0.39
Rot. Bonds15

About 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-[6-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide

3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-[6-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide (PubChem CID 10440396) has the molecular formula C40H48Br2N4O4 and a molecular weight of 808.66 g/mol. Its IUPAC name is 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-[6-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide.

Molecular Properties

Compound Name3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-[6-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide
PubChem CID10440396
Molecular FormulaC40H48Br2N4O4
Molecular Weight808.66 g/mol
Exact Mass806.20
IUPAC Name3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-[6-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide
SMILESC[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O.[Br-].[Br-]
InChIInChI=1S/C40H48N4O4.2BrH/c1-43(2,27-13-23-41-37(45)31-19-9-15-29-16-10-20-32(35(29)31)38(41)46)25-7-5-6-8-26-44(3,4)28-14-24-42-39(47)33-21-11-17-30-18-12-22-34(36(30)33)40(42)48;;/h9-12,15-22H,5-8,13-14,23-28H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyPTVCYHXWKZIOKB-UHFFFAOYSA-L
XLogP0.39
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500808.66
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-[6-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-[6-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide?
The IUPAC name of 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-[6-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide (CID 10440396) is 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-[6-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide.
What is the SMILES notation for 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-[6-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide?
The canonical SMILES for 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-[6-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide is C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O.[Br-].[Br-].
What is the InChIKey of 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-[6-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide?
The InChIKey is PTVCYHXWKZIOKB-UHFFFAOYSA-L. The full InChI is InChI=1S/C40H48N4O4.2BrH/c1-43(2,27-13-23-41-37(45)31-19-9-15-29-16-10-20-32(35(29)31)38(41)46)25-7-5-6-8-26-44(3,4)28-14-24-42-39(47)33-21-11-17-30-18-12-22-34(36(30)33)40(42)48;;/h9-12,15-22H,5-8,13-14,23-28H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-[6-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide?
3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-[6-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide has a molecular weight of 808.66 g/mol, XLogP of 0.39, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-[6-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide is sourced from PubChem (CID 10440396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).