3-(1-ethoxy-3-oxo-1H-isoindol-2-yl)propyl-[6-[3-(1-ethoxy-3-oxo-1H-isoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide

C36H56Br2N4O4 — CID 10747746

IUPAC3-(1-ethoxy-3-oxo-1H-isoindol-2-yl)propyl-[6-[3-(1-ethoxy-3-oxo-1H-isoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide
SMILESCCOC1c2ccccc2C(=O)N1CCC[N+](C)(C)CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1OCC.[Br-].[Br-]
InChIInChI=1S/C36H56N4O4.2BrH/c1-7-43-35-31-21-13-11-19-29(31)33(41)37(35)23-17-27-39(3,4)25-15-9-10-16-26-40(5,6)28-18-24-38-34(42)30-20-12-14-22-32(30)36(38)44-8-2;;/h11-14,19-22,35-36H,7-10,15-18,23-28H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyFMNVAFYFQWBZCN-UHFFFAOYSA-L
MW768.68 g/mol
LogP-0.13
Rot. Bonds19

About 3-(1-ethoxy-3-oxo-1H-isoindol-2-yl)propyl-[6-[3-(1-ethoxy-3-oxo-1H-isoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide

3-(1-ethoxy-3-oxo-1H-isoindol-2-yl)propyl-[6-[3-(1-ethoxy-3-oxo-1H-isoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide (PubChem CID 10747746) has the molecular formula C36H56Br2N4O4 and a molecular weight of 768.68 g/mol. Its IUPAC name is 3-(1-ethoxy-3-oxo-1H-isoindol-2-yl)propyl-[6-[3-(1-ethoxy-3-oxo-1H-isoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide.

Molecular Properties

Compound Name3-(1-ethoxy-3-oxo-1H-isoindol-2-yl)propyl-[6-[3-(1-ethoxy-3-oxo-1H-isoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide
PubChem CID10747746
Molecular FormulaC36H56Br2N4O4
Molecular Weight768.68 g/mol
Exact Mass766.27
IUPAC Name3-(1-ethoxy-3-oxo-1H-isoindol-2-yl)propyl-[6-[3-(1-ethoxy-3-oxo-1H-isoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide
SMILESCCOC1c2ccccc2C(=O)N1CCC[N+](C)(C)CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1OCC.[Br-].[Br-]
InChIInChI=1S/C36H56N4O4.2BrH/c1-7-43-35-31-21-13-11-19-29(31)33(41)37(35)23-17-27-39(3,4)25-15-9-10-16-26-40(5,6)28-18-24-38-34(42)30-20-12-14-22-32(30)36(38)44-8-2;;/h11-14,19-22,35-36H,7-10,15-18,23-28H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyFMNVAFYFQWBZCN-UHFFFAOYSA-L
XLogP-0.13
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500768.68
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-ethoxy-3-oxo-1H-isoindol-2-yl)propyl-[6-[3-(1-ethoxy-3-oxo-1H-isoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide?
The IUPAC name of 3-(1-ethoxy-3-oxo-1H-isoindol-2-yl)propyl-[6-[3-(1-ethoxy-3-oxo-1H-isoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide (CID 10747746) is 3-(1-ethoxy-3-oxo-1H-isoindol-2-yl)propyl-[6-[3-(1-ethoxy-3-oxo-1H-isoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide.
What is the SMILES notation for 3-(1-ethoxy-3-oxo-1H-isoindol-2-yl)propyl-[6-[3-(1-ethoxy-3-oxo-1H-isoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide?
The canonical SMILES for 3-(1-ethoxy-3-oxo-1H-isoindol-2-yl)propyl-[6-[3-(1-ethoxy-3-oxo-1H-isoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide is CCOC1c2ccccc2C(=O)N1CCC[N+](C)(C)CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1OCC.[Br-].[Br-].
What is the InChIKey of 3-(1-ethoxy-3-oxo-1H-isoindol-2-yl)propyl-[6-[3-(1-ethoxy-3-oxo-1H-isoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide?
The InChIKey is FMNVAFYFQWBZCN-UHFFFAOYSA-L. The full InChI is InChI=1S/C36H56N4O4.2BrH/c1-7-43-35-31-21-13-11-19-29(31)33(41)37(35)23-17-27-39(3,4)25-15-9-10-16-26-40(5,6)28-18-24-38-34(42)30-20-12-14-22-32(30)36(38)44-8-2;;/h11-14,19-22,35-36H,7-10,15-18,23-28H2,1-6H3;2*1H/q+2;;/p-2.
What are the key properties of 3-(1-ethoxy-3-oxo-1H-isoindol-2-yl)propyl-[6-[3-(1-ethoxy-3-oxo-1H-isoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide?
3-(1-ethoxy-3-oxo-1H-isoindol-2-yl)propyl-[6-[3-(1-ethoxy-3-oxo-1H-isoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide has a molecular weight of 768.68 g/mol, XLogP of -0.13, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethoxy-3-oxo-1H-isoindol-2-yl)propyl-[6-[3-(1-ethoxy-3-oxo-1H-isoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide is sourced from PubChem (CID 10747746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).