3-(5-tert-butyl-1,3-dioxoisoindol-2-yl)propyl-[6-[3-(5-tert-butyl-1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide

C40H60Br2N4O4 — CID 11115490

IUPAC3-(5-tert-butyl-1,3-dioxoisoindol-2-yl)propyl-[6-[3-(5-tert-butyl-1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide
SMILESCC(C)(C)c1ccc2c(c1)C(=O)N(CCC[N+](C)(C)CCCCCC[N+](C)(C)CCCN1C(=O)c3ccc(C(C)(C)C)cc3C1=O)C2=O.[Br-].[Br-]
InChIInChI=1S/C40H60N4O4.2BrH/c1-39(2,3)29-17-19-31-33(27-29)37(47)41(35(31)45)21-15-25-43(7,8)23-13-11-12-14-24-44(9,10)26-16-22-42-36(46)32-20-18-30(40(4,5)6)28-34(32)38(42)48;;/h17-20,27-28H,11-16,21-26H2,1-10H3;2*1H/q+2;;/p-2
InChIKeyNAHBEEIIDSZQJZ-UHFFFAOYSA-L
MW820.75 g/mol
LogP0.68
Rot. Bonds15

About 3-(5-tert-butyl-1,3-dioxoisoindol-2-yl)propyl-[6-[3-(5-tert-butyl-1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide

3-(5-tert-butyl-1,3-dioxoisoindol-2-yl)propyl-[6-[3-(5-tert-butyl-1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide (PubChem CID 11115490) has the molecular formula C40H60Br2N4O4 and a molecular weight of 820.75 g/mol. Its IUPAC name is 3-(5-tert-butyl-1,3-dioxoisoindol-2-yl)propyl-[6-[3-(5-tert-butyl-1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide.

Molecular Properties

Compound Name3-(5-tert-butyl-1,3-dioxoisoindol-2-yl)propyl-[6-[3-(5-tert-butyl-1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide
PubChem CID11115490
Molecular FormulaC40H60Br2N4O4
Molecular Weight820.75 g/mol
Exact Mass818.30
IUPAC Name3-(5-tert-butyl-1,3-dioxoisoindol-2-yl)propyl-[6-[3-(5-tert-butyl-1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide
SMILESCC(C)(C)c1ccc2c(c1)C(=O)N(CCC[N+](C)(C)CCCCCC[N+](C)(C)CCCN1C(=O)c3ccc(C(C)(C)C)cc3C1=O)C2=O.[Br-].[Br-]
InChIInChI=1S/C40H60N4O4.2BrH/c1-39(2,3)29-17-19-31-33(27-29)37(47)41(35(31)45)21-15-25-43(7,8)23-13-11-12-14-24-44(9,10)26-16-22-42-36(46)32-20-18-30(40(4,5)6)28-34(32)38(42)48;;/h17-20,27-28H,11-16,21-26H2,1-10H3;2*1H/q+2;;/p-2
InChIKeyNAHBEEIIDSZQJZ-UHFFFAOYSA-L
XLogP0.68
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500820.75
LogP ≤ 50.68
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-(5-tert-butyl-1,3-dioxoisoindol-2-yl)propyl-[6-[3-(5-tert-butyl-1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide?
The IUPAC name of 3-(5-tert-butyl-1,3-dioxoisoindol-2-yl)propyl-[6-[3-(5-tert-butyl-1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide (CID 11115490) is 3-(5-tert-butyl-1,3-dioxoisoindol-2-yl)propyl-[6-[3-(5-tert-butyl-1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide.
What is the SMILES notation for 3-(5-tert-butyl-1,3-dioxoisoindol-2-yl)propyl-[6-[3-(5-tert-butyl-1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide?
The canonical SMILES for 3-(5-tert-butyl-1,3-dioxoisoindol-2-yl)propyl-[6-[3-(5-tert-butyl-1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide is CC(C)(C)c1ccc2c(c1)C(=O)N(CCC[N+](C)(C)CCCCCC[N+](C)(C)CCCN1C(=O)c3ccc(C(C)(C)C)cc3C1=O)C2=O.[Br-].[Br-].
What is the InChIKey of 3-(5-tert-butyl-1,3-dioxoisoindol-2-yl)propyl-[6-[3-(5-tert-butyl-1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide?
The InChIKey is NAHBEEIIDSZQJZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C40H60N4O4.2BrH/c1-39(2,3)29-17-19-31-33(27-29)37(47)41(35(31)45)21-15-25-43(7,8)23-13-11-12-14-24-44(9,10)26-16-22-42-36(46)32-20-18-30(40(4,5)6)28-34(32)38(42)48;;/h17-20,27-28H,11-16,21-26H2,1-10H3;2*1H/q+2;;/p-2.
What are the key properties of 3-(5-tert-butyl-1,3-dioxoisoindol-2-yl)propyl-[6-[3-(5-tert-butyl-1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide?
3-(5-tert-butyl-1,3-dioxoisoindol-2-yl)propyl-[6-[3-(5-tert-butyl-1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide has a molecular weight of 820.75 g/mol, XLogP of 0.68, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-tert-butyl-1,3-dioxoisoindol-2-yl)propyl-[6-[3-(5-tert-butyl-1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide is sourced from PubChem (CID 11115490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).