3-[7-(12-aminododecylamino)-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione;hydrochloride

C25H39ClN4O4 — CID 174216041

About 3-[7-(12-aminododecylamino)-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione;hydrochloride

3-[7-(12-aminododecylamino)-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione;hydrochloride (PubChem CID 174216041) has the molecular formula C25H39ClN4O4 and a molecular weight of 495.06 g/mol. Its IUPAC name is 3-[7-(12-aminododecylamino)-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione;hydrochloride.

Molecular Properties

• Compound Name: 3-[7-(12-aminododecylamino)-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione;hydrochloride
• PubChem CID: 174216041
• Molecular Formula: C25H39ClN4O4
• Molecular Weight: 495.06 g/mol
• Exact Mass: 494.27
• IUPAC Name: 3-[7-(12-aminododecylamino)-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione;hydrochloride
• SMILES: Cl.NCCCCCCCCCCCCNc1cccc2c1C[N+]([O-])(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C25H38N4O4.ClH/c26-16-9-7-5-3-1-2-4-6-8-10-17-27-21-13-11-12-19-20(21)18-29(33,25(19)32)22-14-15-23(30)28-24(22)31;/h11-13,22,27H,1-10,14-18,26H2,(H,28,30,31);1H
• InChIKey: UTAFISGGGLJNNE-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 124.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.06
LogP ≤ 5	4.15
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-(12-aminododecylamino)-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione;hydrochloride?

The IUPAC name of 3-[7-(12-aminododecylamino)-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione;hydrochloride (CID 174216041) is 3-[7-(12-aminododecylamino)-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione;hydrochloride.

What is the SMILES notation for 3-[7-(12-aminododecylamino)-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione;hydrochloride?

The canonical SMILES for 3-[7-(12-aminododecylamino)-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione;hydrochloride is Cl.NCCCCCCCCCCCCNc1cccc2c1C[N+]([O-])(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of 3-[7-(12-aminododecylamino)-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione;hydrochloride?

The InChIKey is UTAFISGGGLJNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O4.ClH/c26-16-9-7-5-3-1-2-4-6-8-10-17-27-21-13-11-12-19-20(21)18-29(33,25(19)32)22-14-15-23(30)28-24(22)31;/h11-13,22,27H,1-10,14-18,26H2,(H,28,30,31);1H.

What are the key properties of 3-[7-(12-aminododecylamino)-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione;hydrochloride?

3-[7-(12-aminododecylamino)-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione;hydrochloride has a molecular weight of 495.06 g/mol, XLogP of 4.15, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-(12-aminododecylamino)-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione;hydrochloride is sourced from PubChem (CID 174216041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).