3-[7-(4-aminobutylamino)-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione

C17H22N4O4 — CID 138694551

About 3-[7-(4-aminobutylamino)-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione

3-[7-(4-aminobutylamino)-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione (PubChem CID 138694551) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is 3-[7-(4-aminobutylamino)-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-(4-aminobutylamino)-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione
• PubChem CID: 138694551
• Molecular Formula: C17H22N4O4
• Molecular Weight: 346.39 g/mol
• Exact Mass: 346.16
• IUPAC Name: 3-[7-(4-aminobutylamino)-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione
• SMILES: NCCCCNc1cccc2c1C[N+]([O-])(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C17H22N4O4/c18-8-1-2-9-19-13-5-3-4-11-12(13)10-21(25,17(11)24)14-6-7-15(22)20-16(14)23/h3-5,14,19H,1-2,6-10,18H2,(H,20,22,23)
• InChIKey: IVEBMCKTWASEMY-UHFFFAOYSA-N
• XLogP: 0.61
• TPSA: 124.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	346.39
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-(4-aminobutylamino)-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-(4-aminobutylamino)-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione (CID 138694551) is 3-[7-(4-aminobutylamino)-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-(4-aminobutylamino)-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-(4-aminobutylamino)-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione is NCCCCNc1cccc2c1C[N+]([O-])(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of 3-[7-(4-aminobutylamino)-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione?

The InChIKey is IVEBMCKTWASEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4/c18-8-1-2-9-19-13-5-3-4-11-12(13)10-21(25,17(11)24)14-6-7-15(22)20-16(14)23/h3-5,14,19H,1-2,6-10,18H2,(H,20,22,23).

What are the key properties of 3-[7-(4-aminobutylamino)-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione?

3-[7-(4-aminobutylamino)-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione has a molecular weight of 346.39 g/mol, XLogP of 0.61, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-(4-aminobutylamino)-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 138694551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).