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

C38H50Br2N4O4 — CID 11967180

IUPAC[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2,2-dimethylpropyl]-[6-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide
SMILESCC(C)(CN1C(=O)c2cccc3cccc(c23)C1=O)C[N+](C)(C)CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-]
InChIInChI=1S/C38H50N4O4.2BrH/c1-38(2,26-40-36(45)31-20-13-16-28-17-14-21-32(33(28)31)37(40)46)27-42(5,6)24-12-8-7-11-23-41(3,4)25-15-22-39-34(43)29-18-9-10-19-30(29)35(39)44;;/h9-10,13-14,16-21H,7-8,11-12,15,22-27H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyRAQIIXZOPAVKFU-UHFFFAOYSA-L
MW786.65 g/mol
LogP-0.13
Rot. Bonds15

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

[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2,2-dimethylpropyl]-[6-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide (PubChem CID 11967180) has the molecular formula C38H50Br2N4O4 and a molecular weight of 786.65 g/mol. Its IUPAC name is [3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2,2-dimethylpropyl]-[6-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide.

Molecular Properties

Compound Name[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2,2-dimethylpropyl]-[6-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide
PubChem CID11967180
Molecular FormulaC38H50Br2N4O4
Molecular Weight786.65 g/mol
Exact Mass784.22
IUPAC Name[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2,2-dimethylpropyl]-[6-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide
SMILESCC(C)(CN1C(=O)c2cccc3cccc(c23)C1=O)C[N+](C)(C)CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-]
InChIInChI=1S/C38H50N4O4.2BrH/c1-38(2,26-40-36(45)31-20-13-16-28-17-14-21-32(33(28)31)37(40)46)27-42(5,6)24-12-8-7-11-23-41(3,4)25-15-22-39-34(43)29-18-9-10-19-30(29)35(39)44;;/h9-10,13-14,16-21H,7-8,11-12,15,22-27H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyRAQIIXZOPAVKFU-UHFFFAOYSA-L
XLogP-0.13
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500786.65
LogP ≤ 5-0.13
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)-2,2-dimethylpropyl]-[6-[3-(1,3-dioxoisoindol-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)-2,2-dimethylpropyl]-[6-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide?
The IUPAC name of [3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2,2-dimethylpropyl]-[6-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide (CID 11967180) is [3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2,2-dimethylpropyl]-[6-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide.
What is the SMILES notation for [3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2,2-dimethylpropyl]-[6-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide?
The canonical SMILES for [3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2,2-dimethylpropyl]-[6-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide is CC(C)(CN1C(=O)c2cccc3cccc(c23)C1=O)C[N+](C)(C)CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-].
What is the InChIKey of [3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2,2-dimethylpropyl]-[6-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide?
The InChIKey is RAQIIXZOPAVKFU-UHFFFAOYSA-L. The full InChI is InChI=1S/C38H50N4O4.2BrH/c1-38(2,26-40-36(45)31-20-13-16-28-17-14-21-32(33(28)31)37(40)46)27-42(5,6)24-12-8-7-11-23-41(3,4)25-15-22-39-34(43)29-18-9-10-19-30(29)35(39)44;;/h9-10,13-14,16-21H,7-8,11-12,15,22-27H2,1-6H3;2*1H/q+2;;/p-2.
What are the key properties of [3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2,2-dimethylpropyl]-[6-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide?
[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2,2-dimethylpropyl]-[6-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide has a molecular weight of 786.65 g/mol, XLogP of -0.13, 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)-2,2-dimethylpropyl]-[6-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide is sourced from PubChem (CID 11967180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).