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

C50H76N4O8 — CID 138724471

IUPACtetrakis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate
SMILESCC1(C)CC(COC(=O)c2ccc(C(=O)OCC3CC(C)(C)NC3(C)C)c3c(C(=O)OCC4CC(C)(C)NC4(C)C)ccc(C(=O)OCC4CC(C)(C)NC4(C)C)c23)C(C)(C)N1
InChIInChI=1S/C50H76N4O8/c1-43(2)21-29(47(9,10)51-43)25-59-39(55)33-17-18-35(41(57)61-27-31-23-45(5,6)53-49(31,13)14)38-36(42(58)62-28-32-24-46(7,8)54-50(32,15)16)20-19-34(37(33)38)40(56)60-26-30-22-44(3,4)52-48(30,11)12/h17-20,29-32,51-54H,21-28H2,1-16H3
InChIKeyISYNYKOZJXXMTK-UHFFFAOYSA-N
MW861.18 g/mol
LogP8.13
Rot. Bonds12

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

tetrakis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate (PubChem CID 138724471) has the molecular formula C50H76N4O8 and a molecular weight of 861.18 g/mol. Its IUPAC name is tetrakis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate.

Molecular Properties

Compound Nametetrakis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate
PubChem CID138724471
Molecular FormulaC50H76N4O8
Molecular Weight861.18 g/mol
Exact Mass860.57
IUPAC Nametetrakis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate
SMILESCC1(C)CC(COC(=O)c2ccc(C(=O)OCC3CC(C)(C)NC3(C)C)c3c(C(=O)OCC4CC(C)(C)NC4(C)C)ccc(C(=O)OCC4CC(C)(C)NC4(C)C)c23)C(C)(C)N1
InChIInChI=1S/C50H76N4O8/c1-43(2)21-29(47(9,10)51-43)25-59-39(55)33-17-18-35(41(57)61-27-31-23-45(5,6)53-49(31,13)14)38-36(42(58)62-28-32-24-46(7,8)54-50(32,15)16)20-19-34(37(33)38)40(56)60-26-30-22-44(3,4)52-48(30,11)12/h17-20,29-32,51-54H,21-28H2,1-16H3
InChIKeyISYNYKOZJXXMTK-UHFFFAOYSA-N
XLogP8.13
TPSA153.32 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500861.18
LogP ≤ 58.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tetrakis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate?
The IUPAC name of tetrakis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate (CID 138724471) is tetrakis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate.
What is the SMILES notation for tetrakis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate?
The canonical SMILES for tetrakis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate is CC1(C)CC(COC(=O)c2ccc(C(=O)OCC3CC(C)(C)NC3(C)C)c3c(C(=O)OCC4CC(C)(C)NC4(C)C)ccc(C(=O)OCC4CC(C)(C)NC4(C)C)c23)C(C)(C)N1.
What is the InChIKey of tetrakis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate?
The InChIKey is ISYNYKOZJXXMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H76N4O8/c1-43(2)21-29(47(9,10)51-43)25-59-39(55)33-17-18-35(41(57)61-27-31-23-45(5,6)53-49(31,13)14)38-36(42(58)62-28-32-24-46(7,8)54-50(32,15)16)20-19-34(37(33)38)40(56)60-26-30-22-44(3,4)52-48(30,11)12/h17-20,29-32,51-54H,21-28H2,1-16H3.
What are the key properties of tetrakis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate?
tetrakis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate has a molecular weight of 861.18 g/mol, XLogP of 8.13, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate is sourced from PubChem (CID 138724471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).