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

C36H56N4O4+2 — CID 10747747

IUPAC3-(1-ethoxy-3-oxo-1H-isoindol-2-yl)propyl-[6-[3-(1-ethoxy-3-oxo-1H-isoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium
SMILESCCOC1c2ccccc2C(=O)N1CCC[N+](C)(C)CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1OCC
InChIInChI=1S/C36H56N4O4/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/q+2
InChIKeyDBSCEDCAWDDZPW-UHFFFAOYSA-N
MW608.87 g/mol
LogP5.86
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

3-(1-ethoxy-3-oxo-1H-isoindol-2-yl)propyl-[6-[3-(1-ethoxy-3-oxo-1H-isoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium (PubChem CID 10747747) has the molecular formula C36H56N4O4+2 and a molecular weight of 608.87 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.

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
PubChem CID10747747
Molecular FormulaC36H56N4O4+2
Molecular Weight608.87 g/mol
Exact Mass608.43
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
SMILESCCOC1c2ccccc2C(=O)N1CCC[N+](C)(C)CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1OCC
InChIInChI=1S/C36H56N4O4/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/q+2
InChIKeyDBSCEDCAWDDZPW-UHFFFAOYSA-N
XLogP5.86
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.87
LogP ≤ 55.86
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?
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 (CID 10747747) 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.
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?
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 is CCOC1c2ccccc2C(=O)N1CCC[N+](C)(C)CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1OCC.
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?
The InChIKey is DBSCEDCAWDDZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H56N4O4/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/q+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?
3-(1-ethoxy-3-oxo-1H-isoindol-2-yl)propyl-[6-[3-(1-ethoxy-3-oxo-1H-isoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium has a molecular weight of 608.87 g/mol, XLogP of 5.86, 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 is sourced from PubChem (CID 10747747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).