2-[2-[4-[2-[hexyl(2,3,4,5,6-pentahydroxyhexyl)amino]ethyl]phenoxy]ethyl]isoindole-1,3-dione

C30H42N2O8 — CID 170338773

About 2-[2-[4-[2-[hexyl(2,3,4,5,6-pentahydroxyhexyl)amino]ethyl]phenoxy]ethyl]isoindole-1,3-dione

2-[2-[4-[2-[hexyl(2,3,4,5,6-pentahydroxyhexyl)amino]ethyl]phenoxy]ethyl]isoindole-1,3-dione (PubChem CID 170338773) has the molecular formula C30H42N2O8 and a molecular weight of 558.67 g/mol. Its IUPAC name is 2-[2-[4-[2-[hexyl(2,3,4,5,6-pentahydroxyhexyl)amino]ethyl]phenoxy]ethyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-[4-[2-[hexyl(2,3,4,5,6-pentahydroxyhexyl)amino]ethyl]phenoxy]ethyl]isoindole-1,3-dione
• PubChem CID: 170338773
• Molecular Formula: C30H42N2O8
• Molecular Weight: 558.67 g/mol
• Exact Mass: 558.29
• IUPAC Name: 2-[2-[4-[2-[hexyl(2,3,4,5,6-pentahydroxyhexyl)amino]ethyl]phenoxy]ethyl]isoindole-1,3-dione
• SMILES: CCCCCCN(CCc1ccc(OCCN2C(=O)c3ccccc3C2=O)cc1)CC(O)C(O)C(O)C(O)CO
• InChI: InChI=1S/C30H42N2O8/c1-2-3-4-7-15-31(19-25(34)27(36)28(37)26(35)20-33)16-14-21-10-12-22(13-11-21)40-18-17-32-29(38)23-8-5-6-9-24(23)30(32)39/h5-6,8-13,25-28,33-37H,2-4,7,14-20H2,1H3
• InChIKey: FOJXNJCWFDTGIB-UHFFFAOYSA-N
• XLogP: 1.22
• TPSA: 151.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.67
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-[hexyl(2,3,4,5,6-pentahydroxyhexyl)amino]ethyl]phenoxy]ethyl]isoindole-1,3-dione?

The IUPAC name of 2-[2-[4-[2-[hexyl(2,3,4,5,6-pentahydroxyhexyl)amino]ethyl]phenoxy]ethyl]isoindole-1,3-dione (CID 170338773) is 2-[2-[4-[2-[hexyl(2,3,4,5,6-pentahydroxyhexyl)amino]ethyl]phenoxy]ethyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[2-[4-[2-[hexyl(2,3,4,5,6-pentahydroxyhexyl)amino]ethyl]phenoxy]ethyl]isoindole-1,3-dione?

The canonical SMILES for 2-[2-[4-[2-[hexyl(2,3,4,5,6-pentahydroxyhexyl)amino]ethyl]phenoxy]ethyl]isoindole-1,3-dione is CCCCCCN(CCc1ccc(OCCN2C(=O)c3ccccc3C2=O)cc1)CC(O)C(O)C(O)C(O)CO.

What is the InChIKey of 2-[2-[4-[2-[hexyl(2,3,4,5,6-pentahydroxyhexyl)amino]ethyl]phenoxy]ethyl]isoindole-1,3-dione?

The InChIKey is FOJXNJCWFDTGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N2O8/c1-2-3-4-7-15-31(19-25(34)27(36)28(37)26(35)20-33)16-14-21-10-12-22(13-11-21)40-18-17-32-29(38)23-8-5-6-9-24(23)30(32)39/h5-6,8-13,25-28,33-37H,2-4,7,14-20H2,1H3.

What are the key properties of 2-[2-[4-[2-[hexyl(2,3,4,5,6-pentahydroxyhexyl)amino]ethyl]phenoxy]ethyl]isoindole-1,3-dione?

2-[2-[4-[2-[hexyl(2,3,4,5,6-pentahydroxyhexyl)amino]ethyl]phenoxy]ethyl]isoindole-1,3-dione has a molecular weight of 558.67 g/mol, XLogP of 1.22, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[2-[hexyl(2,3,4,5,6-pentahydroxyhexyl)amino]ethyl]phenoxy]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 170338773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).