[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[6-[[3-(1,3-dioxoisoindol-2-yl)-2,2-dimethylpropyl]-dimethylazaniumyl]hexyl]-dimethylazanium dibromide

C37H54Br2N4O4 — CID 11828808

IUPAC[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[6-[[3-(1,3-dioxoisoindol-2-yl)-2,2-dimethylpropyl]-dimethylazaniumyl]hexyl]-dimethylazanium dibromide
SMILESCc1ccc2c(c1)C(=O)N(CC(C)(C)C[N+](C)(C)CCCCCC[N+](C)(C)CC(C)(C)CN1C(=O)c3ccccc3C1=O)C2=O.[Br-].[Br-]
InChIInChI=1S/C37H54N4O4.2BrH/c1-27-18-19-30-31(22-27)35(45)39(34(30)44)24-37(4,5)26-41(8,9)21-15-11-10-14-20-40(6,7)25-36(2,3)23-38-32(42)28-16-12-13-17-29(28)33(38)43;;/h12-13,16-19,22H,10-11,14-15,20-21,23-26H2,1-9H3;2*1H/q+2;;/p-2
InChIKeyRYZOWOQKAAGDBB-UHFFFAOYSA-L
MW778.67 g/mol
LogP-0.34
Rot. Bonds15

About [2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[6-[[3-(1,3-dioxoisoindol-2-yl)-2,2-dimethylpropyl]-dimethylazaniumyl]hexyl]-dimethylazanium dibromide

[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[6-[[3-(1,3-dioxoisoindol-2-yl)-2,2-dimethylpropyl]-dimethylazaniumyl]hexyl]-dimethylazanium dibromide (PubChem CID 11828808) has the molecular formula C37H54Br2N4O4 and a molecular weight of 778.67 g/mol. Its IUPAC name is [2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[6-[[3-(1,3-dioxoisoindol-2-yl)-2,2-dimethylpropyl]-dimethylazaniumyl]hexyl]-dimethylazanium dibromide.

Molecular Properties

Compound Name[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[6-[[3-(1,3-dioxoisoindol-2-yl)-2,2-dimethylpropyl]-dimethylazaniumyl]hexyl]-dimethylazanium dibromide
PubChem CID11828808
Molecular FormulaC37H54Br2N4O4
Molecular Weight778.67 g/mol
Exact Mass776.25
IUPAC Name[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[6-[[3-(1,3-dioxoisoindol-2-yl)-2,2-dimethylpropyl]-dimethylazaniumyl]hexyl]-dimethylazanium dibromide
SMILESCc1ccc2c(c1)C(=O)N(CC(C)(C)C[N+](C)(C)CCCCCC[N+](C)(C)CC(C)(C)CN1C(=O)c3ccccc3C1=O)C2=O.[Br-].[Br-]
InChIInChI=1S/C37H54N4O4.2BrH/c1-27-18-19-30-31(22-27)35(45)39(34(30)44)24-37(4,5)26-41(8,9)21-15-11-10-14-20-40(6,7)25-36(2,3)23-38-32(42)28-16-12-13-17-29(28)33(38)43;;/h12-13,16-19,22H,10-11,14-15,20-21,23-26H2,1-9H3;2*1H/q+2;;/p-2
InChIKeyRYZOWOQKAAGDBB-UHFFFAOYSA-L
XLogP-0.34
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500778.67
LogP ≤ 5-0.34
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 [2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[6-[[3-(1,3-dioxoisoindol-2-yl)-2,2-dimethylpropyl]-dimethylazaniumyl]hexyl]-dimethylazanium dibromide with MolForge

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Related Compounds

[3-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-2,2-dimethylpropyl]-[6-[[3-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-2,2-dimethylpropyl]-dimethylazaniumyl]hexyl]-dimethylazanium dibromide
CID 46887661
[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[4-[[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-dimethylazaniumyl]cyclohexyl]-dimethylazanium
CID 10349072
[2,2-dimethyl-3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-[6-[[2,2-dimethyl-3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-dimethylazaniumyl]hexyl]-dimethylazanium
CID 46887656
3-(1,3-dioxoisoindol-2-yl)propyl-[4-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]butyl]-dimethylazanium
CID 10770828
5-methyl-2-(2,2,2-trifluoroethyl)isoindole-1,3-dione
CID 142829685
decyl-[(1,3-dioxoisoindol-2-yl)methyl]-dimethylazanium bromide
CID 45048265
3-(1,3-dioxoisoindol-2-yl)propyl-hexadecyl-dimethylazanium
CID 19834288
3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[6-(triethylazaniumyl)hexyl]azanium dibromide
CID 10099667
2-(2-hydroxy-2-methylpropyl)isoindole-1,3-dione
CID 15205735
2-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-5-methylisoindole-1,3-dione
CID 106146406
3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-[12-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethylazaniumyl]dodecyl]-dimethylazanium dibromide
CID 46888353
4-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutanal
CID 89350088

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[6-[[3-(1,3-dioxoisoindol-2-yl)-2,2-dimethylpropyl]-dimethylazaniumyl]hexyl]-dimethylazanium dibromide?
The IUPAC name of [2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[6-[[3-(1,3-dioxoisoindol-2-yl)-2,2-dimethylpropyl]-dimethylazaniumyl]hexyl]-dimethylazanium dibromide (CID 11828808) is [2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[6-[[3-(1,3-dioxoisoindol-2-yl)-2,2-dimethylpropyl]-dimethylazaniumyl]hexyl]-dimethylazanium dibromide.
What is the SMILES notation for [2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[6-[[3-(1,3-dioxoisoindol-2-yl)-2,2-dimethylpropyl]-dimethylazaniumyl]hexyl]-dimethylazanium dibromide?
The canonical SMILES for [2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[6-[[3-(1,3-dioxoisoindol-2-yl)-2,2-dimethylpropyl]-dimethylazaniumyl]hexyl]-dimethylazanium dibromide is Cc1ccc2c(c1)C(=O)N(CC(C)(C)C[N+](C)(C)CCCCCC[N+](C)(C)CC(C)(C)CN1C(=O)c3ccccc3C1=O)C2=O.[Br-].[Br-].
What is the InChIKey of [2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[6-[[3-(1,3-dioxoisoindol-2-yl)-2,2-dimethylpropyl]-dimethylazaniumyl]hexyl]-dimethylazanium dibromide?
The InChIKey is RYZOWOQKAAGDBB-UHFFFAOYSA-L. The full InChI is InChI=1S/C37H54N4O4.2BrH/c1-27-18-19-30-31(22-27)35(45)39(34(30)44)24-37(4,5)26-41(8,9)21-15-11-10-14-20-40(6,7)25-36(2,3)23-38-32(42)28-16-12-13-17-29(28)33(38)43;;/h12-13,16-19,22H,10-11,14-15,20-21,23-26H2,1-9H3;2*1H/q+2;;/p-2.
What are the key properties of [2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[6-[[3-(1,3-dioxoisoindol-2-yl)-2,2-dimethylpropyl]-dimethylazaniumyl]hexyl]-dimethylazanium dibromide?
[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[6-[[3-(1,3-dioxoisoindol-2-yl)-2,2-dimethylpropyl]-dimethylazaniumyl]hexyl]-dimethylazanium dibromide has a molecular weight of 778.67 g/mol, XLogP of -0.34, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[6-[[3-(1,3-dioxoisoindol-2-yl)-2,2-dimethylpropyl]-dimethylazaniumyl]hexyl]-dimethylazanium dibromide is sourced from PubChem (CID 11828808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).