3-[7-[[1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]piperidin-4-yl]amino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione

C26H39N5O7 — CID 138695907

About 3-[7-[[1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]piperidin-4-yl]amino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione

3-[7-[[1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]piperidin-4-yl]amino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione (PubChem CID 138695907) has the molecular formula C26H39N5O7 and a molecular weight of 533.63 g/mol. Its IUPAC name is 3-[7-[[1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]piperidin-4-yl]amino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[[1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]piperidin-4-yl]amino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione
• PubChem CID: 138695907
• Molecular Formula: C26H39N5O7
• Molecular Weight: 533.63 g/mol
• Exact Mass: 533.28
• IUPAC Name: 3-[7-[[1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]piperidin-4-yl]amino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione
• SMILES: NCCOCCOCCOCCN1CCC(Nc2cccc3c2C[N+]([O-])(C2CCC(=O)NC2=O)C3=O)CC1
• InChI: InChI=1S/C26H39N5O7/c27-8-12-36-14-16-38-17-15-37-13-11-30-9-6-19(7-10-30)28-22-3-1-2-20-21(22)18-31(35,26(20)34)23-4-5-24(32)29-25(23)33/h1-3,19,23,28H,4-18,27H2,(H,29,32,33)
• InChIKey: JBTRZKIWBOMXHE-UHFFFAOYSA-N
• XLogP: 0.34
• TPSA: 155.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.63
LogP ≤ 5	0.34
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-[7-[[1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]piperidin-4-yl]amino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[[1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]piperidin-4-yl]amino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione (CID 138695907) is 3-[7-[[1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]piperidin-4-yl]amino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[7-[[1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]piperidin-4-yl]amino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione is NCCOCCOCCOCCN1CCC(Nc2cccc3c2C[N+]([O-])(C2CCC(=O)NC2=O)C3=O)CC1.

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

The InChIKey is JBTRZKIWBOMXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N5O7/c27-8-12-36-14-16-38-17-15-37-13-11-30-9-6-19(7-10-30)28-22-3-1-2-20-21(22)18-31(35,26(20)34)23-4-5-24(32)29-25(23)33/h1-3,19,23,28H,4-18,27H2,(H,29,32,33).

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

3-[7-[[1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]piperidin-4-yl]amino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione has a molecular weight of 533.63 g/mol, XLogP of 0.34, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[[1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]piperidin-4-yl]amino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 138695907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).