5-O-(anthracen-9-ylmethyl) 1-O-[3-(anthracen-9-ylmethylideneamino)oxypropyl] 3-O-(2-hydroxyethyl) 1,1,3-trimethylheptane-1,3,5-tricarboxylate

C48H51NO8 — CID 59063122

About 5-O-(anthracen-9-ylmethyl) 1-O-[3-(anthracen-9-ylmethylideneamino)oxypropyl] 3-O-(2-hydroxyethyl) 1,1,3-trimethylheptane-1,3,5-tricarboxylate

5-O-(anthracen-9-ylmethyl) 1-O-[3-(anthracen-9-ylmethylideneamino)oxypropyl] 3-O-(2-hydroxyethyl) 1,1,3-trimethylheptane-1,3,5-tricarboxylate (PubChem CID 59063122) has the molecular formula C48H51NO8 and a molecular weight of 769.94 g/mol. Its IUPAC name is 5-O-(anthracen-9-ylmethyl) 1-O-[3-(anthracen-9-ylmethylideneamino)oxypropyl] 3-O-(2-hydroxyethyl) 1,1,3-trimethylheptane-1,3,5-tricarboxylate.

Molecular Properties

• Compound Name: 5-O-(anthracen-9-ylmethyl) 1-O-[3-(anthracen-9-ylmethylideneamino)oxypropyl] 3-O-(2-hydroxyethyl) 1,1,3-trimethylheptane-1,3,5-tricarboxylate
• PubChem CID: 59063122
• Molecular Formula: C48H51NO8
• Molecular Weight: 769.94 g/mol
• Exact Mass: 769.36
• IUPAC Name: 5-O-(anthracen-9-ylmethyl) 1-O-[3-(anthracen-9-ylmethylideneamino)oxypropyl] 3-O-(2-hydroxyethyl) 1,1,3-trimethylheptane-1,3,5-tricarboxylate
• SMILES: CCC(CC(C)(CC(C)(C)C(=O)OCCCON=Cc1c2ccccc2cc2ccccc12)C(=O)OCCO)C(=O)OCc1c2ccccc2cc2ccccc12
• InChI: InChI=1S/C48H51NO8/c1-5-33(44(51)56-31-43-40-21-12-8-17-36(40)28-37-18-9-13-22-41(37)43)29-48(4,46(53)55-26-23-50)32-47(2,3)45(52)54-24-14-25-57-49-30-42-38-19-10-6-15-34(38)27-35-16-7-11-20-39(35)42/h6-13,15-22,27-28,30,33,50H,5,14,23-26,29,31-32H2,1-4H3
• InChIKey: MNLQPDQKWQRVQF-UHFFFAOYSA-N
• XLogP: 9.70
• TPSA: 120.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.94
LogP ≤ 5	9.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-O-(anthracen-9-ylmethyl) 1-O-[3-(anthracen-9-ylmethylideneamino)oxypropyl] 3-O-(2-hydroxyethyl) 1,1,3-trimethylheptane-1,3,5-tricarboxylate?

The IUPAC name of 5-O-(anthracen-9-ylmethyl) 1-O-[3-(anthracen-9-ylmethylideneamino)oxypropyl] 3-O-(2-hydroxyethyl) 1,1,3-trimethylheptane-1,3,5-tricarboxylate (CID 59063122) is 5-O-(anthracen-9-ylmethyl) 1-O-[3-(anthracen-9-ylmethylideneamino)oxypropyl] 3-O-(2-hydroxyethyl) 1,1,3-trimethylheptane-1,3,5-tricarboxylate.

What is the SMILES notation for 5-O-(anthracen-9-ylmethyl) 1-O-[3-(anthracen-9-ylmethylideneamino)oxypropyl] 3-O-(2-hydroxyethyl) 1,1,3-trimethylheptane-1,3,5-tricarboxylate?

The canonical SMILES for 5-O-(anthracen-9-ylmethyl) 1-O-[3-(anthracen-9-ylmethylideneamino)oxypropyl] 3-O-(2-hydroxyethyl) 1,1,3-trimethylheptane-1,3,5-tricarboxylate is CCC(CC(C)(CC(C)(C)C(=O)OCCCON=Cc1c2ccccc2cc2ccccc12)C(=O)OCCO)C(=O)OCc1c2ccccc2cc2ccccc12.

What is the InChIKey of 5-O-(anthracen-9-ylmethyl) 1-O-[3-(anthracen-9-ylmethylideneamino)oxypropyl] 3-O-(2-hydroxyethyl) 1,1,3-trimethylheptane-1,3,5-tricarboxylate?

The InChIKey is MNLQPDQKWQRVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H51NO8/c1-5-33(44(51)56-31-43-40-21-12-8-17-36(40)28-37-18-9-13-22-41(37)43)29-48(4,46(53)55-26-23-50)32-47(2,3)45(52)54-24-14-25-57-49-30-42-38-19-10-6-15-34(38)27-35-16-7-11-20-39(35)42/h6-13,15-22,27-28,30,33,50H,5,14,23-26,29,31-32H2,1-4H3.

What are the key properties of 5-O-(anthracen-9-ylmethyl) 1-O-[3-(anthracen-9-ylmethylideneamino)oxypropyl] 3-O-(2-hydroxyethyl) 1,1,3-trimethylheptane-1,3,5-tricarboxylate?

5-O-(anthracen-9-ylmethyl) 1-O-[3-(anthracen-9-ylmethylideneamino)oxypropyl] 3-O-(2-hydroxyethyl) 1,1,3-trimethylheptane-1,3,5-tricarboxylate has a molecular weight of 769.94 g/mol, XLogP of 9.70, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-(anthracen-9-ylmethyl) 1-O-[3-(anthracen-9-ylmethylideneamino)oxypropyl] 3-O-(2-hydroxyethyl) 1,1,3-trimethylheptane-1,3,5-tricarboxylate is sourced from PubChem (CID 59063122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).