2-[[3-[4-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione

C50H64N2O5 — CID 6692843

About 2-[[3-[4-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione

2-[[3-[4-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione (PubChem CID 6692843) has the molecular formula C50H64N2O5 and a molecular weight of 773.07 g/mol. Its IUPAC name is 2-[[3-[4-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[[3-[4-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione
• PubChem CID: 6692843
• Molecular Formula: C50H64N2O5
• Molecular Weight: 773.07 g/mol
• Exact Mass: 772.48
• IUPAC Name: 2-[[3-[4-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione
• SMILES: CCCCCCCCN(CCCCCCCC)C[C@@H]1O[C@H](c2ccc(-c3cccc(CN4C(=O)c5ccccc5C4=O)c3)cc2)O[C@H](c2ccc(CO)cc2)[C@@H]1C
• InChI: InChI=1S/C50H64N2O5/c1-4-6-8-10-12-16-31-51(32-17-13-11-9-7-5-2)35-46-37(3)47(41-25-23-38(36-53)24-26-41)57-50(56-46)42-29-27-40(28-30-42)43-20-18-19-39(33-43)34-52-48(54)44-21-14-15-22-45(44)49(52)55/h14-15,18-30,33,37,46-47,50,53H,4-13,16-17,31-32,34-36H2,1-3H3/t37-,46+,47+,50+/m1/s1
• InChIKey: WGDWZRPLCKEHJU-ROGLNXBISA-N
• XLogP: 11.46
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 22
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.07
LogP ≤ 5	11.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[[3-[4-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione?

The IUPAC name of 2-[[3-[4-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione (CID 6692843) is 2-[[3-[4-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[[3-[4-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione?

The canonical SMILES for 2-[[3-[4-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione is CCCCCCCCN(CCCCCCCC)C[C@@H]1O[C@H](c2ccc(-c3cccc(CN4C(=O)c5ccccc5C4=O)c3)cc2)O[C@H](c2ccc(CO)cc2)[C@@H]1C.

What is the InChIKey of 2-[[3-[4-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione?

The InChIKey is WGDWZRPLCKEHJU-ROGLNXBISA-N. The full InChI is InChI=1S/C50H64N2O5/c1-4-6-8-10-12-16-31-51(32-17-13-11-9-7-5-2)35-46-37(3)47(41-25-23-38(36-53)24-26-41)57-50(56-46)42-29-27-40(28-30-42)43-20-18-19-39(33-43)34-52-48(54)44-21-14-15-22-45(44)49(52)55/h14-15,18-30,33,37,46-47,50,53H,4-13,16-17,31-32,34-36H2,1-3H3/t37-,46+,47+,50+/m1/s1.

What are the key properties of 2-[[3-[4-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione?

2-[[3-[4-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione has a molecular weight of 773.07 g/mol, XLogP of 11.46, 22 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[4-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 6692843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).