bis(bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]benzoyl]benzene-1,2-dicarboxylate);bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[4-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]-3-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]benzoyl]benzene-1,2-dicarboxylate;octahydrate

C160H252N12O35 — CID 160783989

About bis(bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]benzoyl]benzene-1,2-dicarboxylate);bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[4-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]-3-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]benzoyl]benzene-1,2-dicarboxylate;octahydrate

bis(bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]benzoyl]benzene-1,2-dicarboxylate);bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[4-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]-3-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]benzoyl]benzene-1,2-dicarboxylate;octahydrate (PubChem CID 160783989) has the molecular formula C160H252N12O35 and a molecular weight of 2903.82 g/mol. Its IUPAC name is bis(bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]benzoyl]benzene-1,2-dicarboxylate);bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[4-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]-3-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]benzoyl]benzene-1,2-dicarboxylate;octahydrate.

Molecular Properties

• Compound Name: bis(bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]benzoyl]benzene-1,2-dicarboxylate);bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[4-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]-3-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]benzoyl]benzene-1,2-dicarboxylate;octahydrate
• PubChem CID: 160783989
• Molecular Formula: C160H252N12O35
• Molecular Weight: 2903.82 g/mol
• Exact Mass: 2901.83
• IUPAC Name: bis(bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]benzoyl]benzene-1,2-dicarboxylate);bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[4-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]-3-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]benzoyl]benzene-1,2-dicarboxylate;octahydrate
• SMILES: CC1(C)CC(COC(=O)c2ccc(C(=O)c3ccc(C(=O)OCC4CC(C)(C)NC4(C)C)c(C(=O)OCC4CC(C)(C)NC4(C)C)c3)cc2C(=O)OCC2CC(C)(C)NC2(C)C)C(C)(C)N1.CC1(C)CC(COC(=O)c2ccc(C(=O)c3ccc(C(=O)OCC4CC(C)(C)NC4(C)C)c(C(=O)OCC4CC(C)(C)NC4(C)C)c3)cc2C(=O)OCC2CC(C)(C)NC2(C)C)C(C)(C)N1.CN1C(C)(C)CC(COC(=O)c2ccc(C(=O)c3ccc(C(=O)OCC4CC(C)(C)NC4(C)C)c(C(=O)OCC4CC(C)(C)NC4(C)C)c3)cc2C(=O)OCC2CC(C)(C)NC2(C)C)C1(C)C.O.O.O.O.O.O.O.O
• InChI: InChI=1S/C54H80N4O9.2C53H78N4O9.8H2O/c1-47(2)24-34(51(9,10)55-47)28-64-43(60)38-20-18-32(22-40(38)45(62)65-29-35-25-48(3,4)56-52(35,11)12)42(59)33-19-21-39(44(61)67-31-37-27-50(7,8)58(17)54(37,15)16)41(23-33)46(63)66-30-36-26-49(5,6)57-53(36,13)14;2*1-46(2)23-33(50(9,10)54-46)27-63-42(59)37-19-17-31(21-39(37)44(61)65-29-35-25-48(5,6)56-52(35,13)14)41(58)32-18-20-38(43(60)64-28-34-24-47(3,4)55-51(34,11)12)40(22-32)45(62)66-30-36-26-49(7,8)57-53(36,15)16;;;;;;;;/h18-23,34-37,55-57H,24-31H2,1-17H3;2*17-22,33-36,54-57H,23-30H2,1-16H3;8*1H2
• InChIKey: SRTUKGKSDMROSC-UHFFFAOYSA-N
• XLogP: 18.38
• TPSA: 754.38 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 39
• Rotatable Bonds: 42
• Heavy Atoms: 207
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2903.82
LogP ≤ 5	18.38
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]benzoyl]benzene-1,2-dicarboxylate);bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[4-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]-3-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]benzoyl]benzene-1,2-dicarboxylate;octahydrate?

The IUPAC name of bis(bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]benzoyl]benzene-1,2-dicarboxylate);bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[4-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]-3-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]benzoyl]benzene-1,2-dicarboxylate;octahydrate (CID 160783989) is bis(bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]benzoyl]benzene-1,2-dicarboxylate);bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[4-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]-3-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]benzoyl]benzene-1,2-dicarboxylate;octahydrate.

What is the SMILES notation for bis(bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]benzoyl]benzene-1,2-dicarboxylate);bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[4-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]-3-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]benzoyl]benzene-1,2-dicarboxylate;octahydrate?

The canonical SMILES for bis(bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]benzoyl]benzene-1,2-dicarboxylate);bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[4-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]-3-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]benzoyl]benzene-1,2-dicarboxylate;octahydrate is CC1(C)CC(COC(=O)c2ccc(C(=O)c3ccc(C(=O)OCC4CC(C)(C)NC4(C)C)c(C(=O)OCC4CC(C)(C)NC4(C)C)c3)cc2C(=O)OCC2CC(C)(C)NC2(C)C)C(C)(C)N1.CC1(C)CC(COC(=O)c2ccc(C(=O)c3ccc(C(=O)OCC4CC(C)(C)NC4(C)C)c(C(=O)OCC4CC(C)(C)NC4(C)C)c3)cc2C(=O)OCC2CC(C)(C)NC2(C)C)C(C)(C)N1.CN1C(C)(C)CC(COC(=O)c2ccc(C(=O)c3ccc(C(=O)OCC4CC(C)(C)NC4(C)C)c(C(=O)OCC4CC(C)(C)NC4(C)C)c3)cc2C(=O)OCC2CC(C)(C)NC2(C)C)C1(C)C.O.O.O.O.O.O.O.O.

What is the InChIKey of bis(bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]benzoyl]benzene-1,2-dicarboxylate);bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[4-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]-3-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]benzoyl]benzene-1,2-dicarboxylate;octahydrate?

The InChIKey is SRTUKGKSDMROSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H80N4O9.2C53H78N4O9.8H2O/c1-47(2)24-34(51(9,10)55-47)28-64-43(60)38-20-18-32(22-40(38)45(62)65-29-35-25-48(3,4)56-52(35,11)12)42(59)33-19-21-39(44(61)67-31-37-27-50(7,8)58(17)54(37,15)16)41(23-33)46(63)66-30-36-26-49(5,6)57-53(36,13)14;2*1-46(2)23-33(50(9,10)54-46)27-63-42(59)37-19-17-31(21-39(37)44(61)65-29-35-25-48(5,6)56-52(35,13)14)41(58)32-18-20-38(43(60)64-28-34-24-47(3,4)55-51(34,11)12)40(22-32)45(62)66-30-36-26-49(7,8)57-53(36,15)16;;;;;;;;/h18-23,34-37,55-57H,24-31H2,1-17H3;2*17-22,33-36,54-57H,23-30H2,1-16H3;8*1H2.

What are the key properties of bis(bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]benzoyl]benzene-1,2-dicarboxylate);bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[4-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]-3-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]benzoyl]benzene-1,2-dicarboxylate;octahydrate?

bis(bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]benzoyl]benzene-1,2-dicarboxylate);bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[4-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]-3-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]benzoyl]benzene-1,2-dicarboxylate;octahydrate has a molecular weight of 2903.82 g/mol, XLogP of 18.38, 42 rotatable bonds, 11 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for bis(bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]benzoyl]benzene-1,2-dicarboxylate);bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[4-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]-3-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]benzoyl]benzene-1,2-dicarboxylate;octahydrate is sourced from PubChem (CID 160783989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).