3-[7-[9-(4-aminopiperidin-1-yl)sulfonylnonoxy]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione

C27H40N4O7S — CID 169257925

About 3-[7-[9-(4-aminopiperidin-1-yl)sulfonylnonoxy]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione

3-[7-[9-(4-aminopiperidin-1-yl)sulfonylnonoxy]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione (PubChem CID 169257925) has the molecular formula C27H40N4O7S and a molecular weight of 564.71 g/mol. Its IUPAC name is 3-[7-[9-(4-aminopiperidin-1-yl)sulfonylnonoxy]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[9-(4-aminopiperidin-1-yl)sulfonylnonoxy]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione
• PubChem CID: 169257925
• Molecular Formula: C27H40N4O7S
• Molecular Weight: 564.71 g/mol
• Exact Mass: 564.26
• IUPAC Name: 3-[7-[9-(4-aminopiperidin-1-yl)sulfonylnonoxy]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione
• SMILES: NC1CCN(S(=O)(=O)CCCCCCCCCOc2cccc3c2C[N+]([O-])(C2CCC(=O)NC2=O)C3=O)CC1
• InChI: InChI=1S/C27H40N4O7S/c28-20-13-15-30(16-14-20)39(36,37)18-7-5-3-1-2-4-6-17-38-24-10-8-9-21-22(24)19-31(35,27(21)34)23-11-12-25(32)29-26(23)33/h8-10,20,23H,1-7,11-19,28H2,(H,29,32,33)
• InChIKey: GJYOUIQIZMOGRF-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 158.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.71
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	2
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-[9-(4-aminopiperidin-1-yl)sulfonylnonoxy]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[9-(4-aminopiperidin-1-yl)sulfonylnonoxy]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione (CID 169257925) is 3-[7-[9-(4-aminopiperidin-1-yl)sulfonylnonoxy]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[9-(4-aminopiperidin-1-yl)sulfonylnonoxy]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[9-(4-aminopiperidin-1-yl)sulfonylnonoxy]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione is NC1CCN(S(=O)(=O)CCCCCCCCCOc2cccc3c2C[N+]([O-])(C2CCC(=O)NC2=O)C3=O)CC1.

What is the InChIKey of 3-[7-[9-(4-aminopiperidin-1-yl)sulfonylnonoxy]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione?

The InChIKey is GJYOUIQIZMOGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O7S/c28-20-13-15-30(16-14-20)39(36,37)18-7-5-3-1-2-4-6-17-38-24-10-8-9-21-22(24)19-31(35,27(21)34)23-11-12-25(32)29-26(23)33/h8-10,20,23H,1-7,11-19,28H2,(H,29,32,33).

What are the key properties of 3-[7-[9-(4-aminopiperidin-1-yl)sulfonylnonoxy]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione?

3-[7-[9-(4-aminopiperidin-1-yl)sulfonylnonoxy]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione has a molecular weight of 564.71 g/mol, XLogP of 2.32, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[9-(4-aminopiperidin-1-yl)sulfonylnonoxy]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169257925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).