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

C40H48Br2N4O4 — CID 11136555

IUPAC3-(1,3-dioxobenzo[f]isoindol-2-yl)propyl-[6-[3-(1,3-dioxobenzo[f]isoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide
SMILESC[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2cc3ccccc3cc2C1=O)CCCN1C(=O)c2cc3ccccc3cc2C1=O.[Br-].[Br-]
InChIInChI=1S/C40H48N4O4.2BrH/c1-43(2,23-13-19-41-37(45)33-25-29-15-7-8-16-30(29)26-34(33)38(41)46)21-11-5-6-12-22-44(3,4)24-14-20-42-39(47)35-27-31-17-9-10-18-32(31)28-36(35)40(42)48;;/h7-10,15-18,25-28H,5-6,11-14,19-24H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyYNUKMGDEWHYQPE-UHFFFAOYSA-L
MW808.66 g/mol
LogP0.39
Rot. Bonds15

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

3-(1,3-dioxobenzo[f]isoindol-2-yl)propyl-[6-[3-(1,3-dioxobenzo[f]isoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide (PubChem CID 11136555) has the molecular formula C40H48Br2N4O4 and a molecular weight of 808.66 g/mol. Its IUPAC name is 3-(1,3-dioxobenzo[f]isoindol-2-yl)propyl-[6-[3-(1,3-dioxobenzo[f]isoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide.

Molecular Properties

Compound Name3-(1,3-dioxobenzo[f]isoindol-2-yl)propyl-[6-[3-(1,3-dioxobenzo[f]isoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide
PubChem CID11136555
Molecular FormulaC40H48Br2N4O4
Molecular Weight808.66 g/mol
Exact Mass806.20
IUPAC Name3-(1,3-dioxobenzo[f]isoindol-2-yl)propyl-[6-[3-(1,3-dioxobenzo[f]isoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide
SMILESC[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2cc3ccccc3cc2C1=O)CCCN1C(=O)c2cc3ccccc3cc2C1=O.[Br-].[Br-]
InChIInChI=1S/C40H48N4O4.2BrH/c1-43(2,23-13-19-41-37(45)33-25-29-15-7-8-16-30(29)26-34(33)38(41)46)21-11-5-6-12-22-44(3,4)24-14-20-42-39(47)35-27-31-17-9-10-18-32(31)28-36(35)40(42)48;;/h7-10,15-18,25-28H,5-6,11-14,19-24H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyYNUKMGDEWHYQPE-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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxobenzo[f]isoindol-2-yl)propyl-[6-[3-(1,3-dioxobenzo[f]isoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide?
The IUPAC name of 3-(1,3-dioxobenzo[f]isoindol-2-yl)propyl-[6-[3-(1,3-dioxobenzo[f]isoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide (CID 11136555) is 3-(1,3-dioxobenzo[f]isoindol-2-yl)propyl-[6-[3-(1,3-dioxobenzo[f]isoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide.
What is the SMILES notation for 3-(1,3-dioxobenzo[f]isoindol-2-yl)propyl-[6-[3-(1,3-dioxobenzo[f]isoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide?
The canonical SMILES for 3-(1,3-dioxobenzo[f]isoindol-2-yl)propyl-[6-[3-(1,3-dioxobenzo[f]isoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide is C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2cc3ccccc3cc2C1=O)CCCN1C(=O)c2cc3ccccc3cc2C1=O.[Br-].[Br-].
What is the InChIKey of 3-(1,3-dioxobenzo[f]isoindol-2-yl)propyl-[6-[3-(1,3-dioxobenzo[f]isoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide?
The InChIKey is YNUKMGDEWHYQPE-UHFFFAOYSA-L. The full InChI is InChI=1S/C40H48N4O4.2BrH/c1-43(2,23-13-19-41-37(45)33-25-29-15-7-8-16-30(29)26-34(33)38(41)46)21-11-5-6-12-22-44(3,4)24-14-20-42-39(47)35-27-31-17-9-10-18-32(31)28-36(35)40(42)48;;/h7-10,15-18,25-28H,5-6,11-14,19-24H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of 3-(1,3-dioxobenzo[f]isoindol-2-yl)propyl-[6-[3-(1,3-dioxobenzo[f]isoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide?
3-(1,3-dioxobenzo[f]isoindol-2-yl)propyl-[6-[3-(1,3-dioxobenzo[f]isoindol-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[f]isoindol-2-yl)propyl-[6-[3-(1,3-dioxobenzo[f]isoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide is sourced from PubChem (CID 11136555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).