1-O,4-O,5-O-tris[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 8-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate

C53H82N4O8 — CID 140895328

About 1-O,4-O,5-O-tris[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 8-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate

1-O,4-O,5-O-tris[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 8-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate (PubChem CID 140895328) has the molecular formula C53H82N4O8 and a molecular weight of 903.26 g/mol. Its IUPAC name is 1-O,4-O,5-O-tris[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 8-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate.

Molecular Properties

• Compound Name: 1-O,4-O,5-O-tris[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 8-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate
• PubChem CID: 140895328
• Molecular Formula: C53H82N4O8
• Molecular Weight: 903.26 g/mol
• Exact Mass: 902.61
• IUPAC Name: 1-O,4-O,5-O-tris[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 8-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate
• SMILES: CN1C(C)(C)CC(COC(=O)c2ccc(C(=O)OCC3CC(C)(C)N(C)C3(C)C)c3c(C(=O)OCC4CC(C)(C)N(C)C4(C)C)ccc(C(=O)OCC4CC(C)(C)NC4(C)C)c23)C1(C)C
• InChI: InChI=1S/C53H82N4O8/c1-46(2)24-32(50(9,10)54-46)28-62-42(58)36-20-21-38(44(60)64-30-34-26-48(5,6)56(18)52(34,13)14)41-39(45(61)65-31-35-27-49(7,8)57(19)53(35,15)16)23-22-37(40(36)41)43(59)63-29-33-25-47(3,4)55(17)51(33,11)12/h20-23,32-35,54H,24-31H2,1-19H3
• InChIKey: PNFYGTZRUHSKMM-UHFFFAOYSA-N
• XLogP: 9.16
• TPSA: 126.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.26
LogP ≤ 5	9.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O,4-O,5-O-tris[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 8-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate?

The IUPAC name of 1-O,4-O,5-O-tris[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 8-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate (CID 140895328) is 1-O,4-O,5-O-tris[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 8-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate.

What is the SMILES notation for 1-O,4-O,5-O-tris[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 8-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate?

The canonical SMILES for 1-O,4-O,5-O-tris[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 8-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate is CN1C(C)(C)CC(COC(=O)c2ccc(C(=O)OCC3CC(C)(C)N(C)C3(C)C)c3c(C(=O)OCC4CC(C)(C)N(C)C4(C)C)ccc(C(=O)OCC4CC(C)(C)NC4(C)C)c23)C1(C)C.

What is the InChIKey of 1-O,4-O,5-O-tris[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 8-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate?

The InChIKey is PNFYGTZRUHSKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H82N4O8/c1-46(2)24-32(50(9,10)54-46)28-62-42(58)36-20-21-38(44(60)64-30-34-26-48(5,6)56(18)52(34,13)14)41-39(45(61)65-31-35-27-49(7,8)57(19)53(35,15)16)23-22-37(40(36)41)43(59)63-29-33-25-47(3,4)55(17)51(33,11)12/h20-23,32-35,54H,24-31H2,1-19H3.

What are the key properties of 1-O,4-O,5-O-tris[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 8-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate?

1-O,4-O,5-O-tris[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 8-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate has a molecular weight of 903.26 g/mol, XLogP of 9.16, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O,4-O,5-O-tris[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 8-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate is sourced from PubChem (CID 140895328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).