3-[7-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione;hydrochloride

C19H27ClN4O6 — CID 138694945

About 3-[7-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione;hydrochloride

3-[7-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione;hydrochloride (PubChem CID 138694945) has the molecular formula C19H27ClN4O6 and a molecular weight of 442.90 g/mol. Its IUPAC name is 3-[7-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione;hydrochloride.

Molecular Properties

• Compound Name: 3-[7-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione;hydrochloride
• PubChem CID: 138694945
• Molecular Formula: C19H27ClN4O6
• Molecular Weight: 442.90 g/mol
• Exact Mass: 442.16
• IUPAC Name: 3-[7-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione;hydrochloride
• SMILES: Cl.NCCOCCOCCNc1cccc2c1C[N+]([O-])(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C19H26N4O6.ClH/c20-6-8-28-10-11-29-9-7-21-15-3-1-2-13-14(15)12-23(27,19(13)26)16-4-5-17(24)22-18(16)25;/h1-3,16,21H,4-12,20H2,(H,22,24,25);1H
• InChIKey: SSMQSGXEINVTAN-UHFFFAOYSA-N
• XLogP: 0.29
• TPSA: 142.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.90
LogP ≤ 5	0.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[7-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione;hydrochloride?

The IUPAC name of 3-[7-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione;hydrochloride (CID 138694945) is 3-[7-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione;hydrochloride.

What is the SMILES notation for 3-[7-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione;hydrochloride?

The canonical SMILES for 3-[7-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione;hydrochloride is Cl.NCCOCCOCCNc1cccc2c1C[N+]([O-])(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of 3-[7-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione;hydrochloride?

The InChIKey is SSMQSGXEINVTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O6.ClH/c20-6-8-28-10-11-29-9-7-21-15-3-1-2-13-14(15)12-23(27,19(13)26)16-4-5-17(24)22-18(16)25;/h1-3,16,21H,4-12,20H2,(H,22,24,25);1H.

What are the key properties of 3-[7-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione;hydrochloride?

3-[7-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione;hydrochloride has a molecular weight of 442.90 g/mol, XLogP of 0.29, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione;hydrochloride is sourced from PubChem (CID 138694945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).