tetrakis(2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,5,7-tetracarboxylate

C46H68N4O8 — CID 122418742

IUPACtetrakis(2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,5,7-tetracarboxylate
SMILESCC1(C)CC(OC(=O)c2cc(C(=O)OC3CC(C)(C)NC3(C)C)c3cc(C(=O)OC4CC(C)(C)NC4(C)C)cc(C(=O)OC4CC(C)(C)NC4(C)C)c3c2)C(C)(C)N1
InChIInChI=1S/C46H68N4O8/c1-39(2)21-31(43(9,10)47-39)55-35(51)25-17-27-28(29(19-25)37(53)57-33-23-41(5,6)49-45(33,13)14)18-26(36(52)56-32-22-40(3,4)48-44(32,11)12)20-30(27)38(54)58-34-24-42(7,8)50-46(34,15)16/h17-20,31-34,47-50H,21-24H2,1-16H3
InChIKeyQPRRPMQEYMNIDS-UHFFFAOYSA-N
MW805.07 g/mol
LogP7.14
Rot. Bonds8

About tetrakis(2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,5,7-tetracarboxylate

tetrakis(2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,5,7-tetracarboxylate (PubChem CID 122418742) has the molecular formula C46H68N4O8 and a molecular weight of 805.07 g/mol. Its IUPAC name is tetrakis(2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,5,7-tetracarboxylate.

Molecular Properties

Compound Nametetrakis(2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,5,7-tetracarboxylate
PubChem CID122418742
Molecular FormulaC46H68N4O8
Molecular Weight805.07 g/mol
Exact Mass804.50
IUPAC Nametetrakis(2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,5,7-tetracarboxylate
SMILESCC1(C)CC(OC(=O)c2cc(C(=O)OC3CC(C)(C)NC3(C)C)c3cc(C(=O)OC4CC(C)(C)NC4(C)C)cc(C(=O)OC4CC(C)(C)NC4(C)C)c3c2)C(C)(C)N1
InChIInChI=1S/C46H68N4O8/c1-39(2)21-31(43(9,10)47-39)55-35(51)25-17-27-28(29(19-25)37(53)57-33-23-41(5,6)49-45(33,13)14)18-26(36(52)56-32-22-40(3,4)48-44(32,11)12)20-30(27)38(54)58-34-24-42(7,8)50-46(34,15)16/h17-20,31-34,47-50H,21-24H2,1-16H3
InChIKeyQPRRPMQEYMNIDS-UHFFFAOYSA-N
XLogP7.14
TPSA153.32 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500805.07
LogP ≤ 57.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tetrakis(2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,5,7-tetracarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tetrakis(2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,5,7-tetracarboxylate?
The IUPAC name of tetrakis(2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,5,7-tetracarboxylate (CID 122418742) is tetrakis(2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,5,7-tetracarboxylate.
What is the SMILES notation for tetrakis(2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,5,7-tetracarboxylate?
The canonical SMILES for tetrakis(2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,5,7-tetracarboxylate is CC1(C)CC(OC(=O)c2cc(C(=O)OC3CC(C)(C)NC3(C)C)c3cc(C(=O)OC4CC(C)(C)NC4(C)C)cc(C(=O)OC4CC(C)(C)NC4(C)C)c3c2)C(C)(C)N1.
What is the InChIKey of tetrakis(2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,5,7-tetracarboxylate?
The InChIKey is QPRRPMQEYMNIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H68N4O8/c1-39(2)21-31(43(9,10)47-39)55-35(51)25-17-27-28(29(19-25)37(53)57-33-23-41(5,6)49-45(33,13)14)18-26(36(52)56-32-22-40(3,4)48-44(32,11)12)20-30(27)38(54)58-34-24-42(7,8)50-46(34,15)16/h17-20,31-34,47-50H,21-24H2,1-16H3.
What are the key properties of tetrakis(2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,5,7-tetracarboxylate?
tetrakis(2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,5,7-tetracarboxylate has a molecular weight of 805.07 g/mol, XLogP of 7.14, 8 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) naphthalene-1,3,5,7-tetracarboxylate is sourced from PubChem (CID 122418742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).