3-[6-[2-[2-[4-[2-(2-aminoethoxy)ethyl]piperazin-1-yl]ethoxy]ethylamino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione

C25H38N6O6 — CID 138695592

About 3-[6-[2-[2-[4-[2-(2-aminoethoxy)ethyl]piperazin-1-yl]ethoxy]ethylamino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione

3-[6-[2-[2-[4-[2-(2-aminoethoxy)ethyl]piperazin-1-yl]ethoxy]ethylamino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione (PubChem CID 138695592) has the molecular formula C25H38N6O6 and a molecular weight of 518.62 g/mol. Its IUPAC name is 3-[6-[2-[2-[4-[2-(2-aminoethoxy)ethyl]piperazin-1-yl]ethoxy]ethylamino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[2-[2-[4-[2-(2-aminoethoxy)ethyl]piperazin-1-yl]ethoxy]ethylamino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione
• PubChem CID: 138695592
• Molecular Formula: C25H38N6O6
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.29
• IUPAC Name: 3-[6-[2-[2-[4-[2-(2-aminoethoxy)ethyl]piperazin-1-yl]ethoxy]ethylamino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione
• SMILES: NCCOCCN1CCN(CCOCCNc2ccc3c(c2)C[N+]([O-])(C2CCC(=O)NC2=O)C3=O)CC1
• InChI: InChI=1S/C25H38N6O6/c26-5-13-36-15-11-29-7-9-30(10-8-29)12-16-37-14-6-27-20-1-2-21-19(17-20)18-31(35,25(21)34)22-3-4-23(32)28-24(22)33/h1-2,17,22,27H,3-16,18,26H2,(H,28,32,33)
• InChIKey: QRUGJFPCVXILAJ-UHFFFAOYSA-N
• XLogP: -0.52
• TPSA: 149.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	-0.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-[2-[4-[2-(2-aminoethoxy)ethyl]piperazin-1-yl]ethoxy]ethylamino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[2-[2-[4-[2-(2-aminoethoxy)ethyl]piperazin-1-yl]ethoxy]ethylamino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione (CID 138695592) is 3-[6-[2-[2-[4-[2-(2-aminoethoxy)ethyl]piperazin-1-yl]ethoxy]ethylamino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[2-[2-[4-[2-(2-aminoethoxy)ethyl]piperazin-1-yl]ethoxy]ethylamino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[2-[2-[4-[2-(2-aminoethoxy)ethyl]piperazin-1-yl]ethoxy]ethylamino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione is NCCOCCN1CCN(CCOCCNc2ccc3c(c2)C[N+]([O-])(C2CCC(=O)NC2=O)C3=O)CC1.

What is the InChIKey of 3-[6-[2-[2-[4-[2-(2-aminoethoxy)ethyl]piperazin-1-yl]ethoxy]ethylamino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione?

The InChIKey is QRUGJFPCVXILAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N6O6/c26-5-13-36-15-11-29-7-9-30(10-8-29)12-16-37-14-6-27-20-1-2-21-19(17-20)18-31(35,25(21)34)22-3-4-23(32)28-24(22)33/h1-2,17,22,27H,3-16,18,26H2,(H,28,32,33).

What are the key properties of 3-[6-[2-[2-[4-[2-(2-aminoethoxy)ethyl]piperazin-1-yl]ethoxy]ethylamino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione?

3-[6-[2-[2-[4-[2-(2-aminoethoxy)ethyl]piperazin-1-yl]ethoxy]ethylamino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione has a molecular weight of 518.62 g/mol, XLogP of -0.52, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[2-[2-[4-[2-(2-aminoethoxy)ethyl]piperazin-1-yl]ethoxy]ethylamino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 138695592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).