tetrakis(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,6,7-tetracarboxylate

C46H68N4O12 — CID 122415087

IUPACtetrakis(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,6,7-tetracarboxylate
SMILESCC1(C)CC(OC(=O)c2cc(C(=O)OC3CC(C)(C)N(O)C3(C)C)c3cc(C(=O)OC4CC(C)(C)N(O)C4(C)C)c(C(=O)OC4CC(C)(C)N(O)C4(C)C)cc3c2)C(C)(C)N1O
InChIInChI=1S/C46H68N4O12/c1-39(2)21-31(43(9,10)47(39)55)59-35(51)26-17-25-18-29(37(53)61-33-23-41(5,6)49(57)45(33,13)14)30(38(54)62-34-24-42(7,8)50(58)46(34,15)16)20-27(25)28(19-26)36(52)60-32-22-40(3,4)48(56)44(32,11)12/h17-20,31-34,55-58H,21-24H2,1-16H3
InChIKeyLLRWORRRTZFEQS-UHFFFAOYSA-N
MW869.07 g/mol
LogP7.55
Rot. Bonds8

About tetrakis(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,6,7-tetracarboxylate

tetrakis(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,6,7-tetracarboxylate (PubChem CID 122415087) has the molecular formula C46H68N4O12 and a molecular weight of 869.07 g/mol. Its IUPAC name is tetrakis(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,6,7-tetracarboxylate.

Molecular Properties

Compound Nametetrakis(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,6,7-tetracarboxylate
PubChem CID122415087
Molecular FormulaC46H68N4O12
Molecular Weight869.07 g/mol
Exact Mass868.48
IUPAC Nametetrakis(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,6,7-tetracarboxylate
SMILESCC1(C)CC(OC(=O)c2cc(C(=O)OC3CC(C)(C)N(O)C3(C)C)c3cc(C(=O)OC4CC(C)(C)N(O)C4(C)C)c(C(=O)OC4CC(C)(C)N(O)C4(C)C)cc3c2)C(C)(C)N1O
InChIInChI=1S/C46H68N4O12/c1-39(2)21-31(43(9,10)47(39)55)59-35(51)26-17-25-18-29(37(53)61-33-23-41(5,6)49(57)45(33,13)14)30(38(54)62-34-24-42(7,8)50(58)46(34,15)16)20-27(25)28(19-26)36(52)60-32-22-40(3,4)48(56)44(32,11)12/h17-20,31-34,55-58H,21-24H2,1-16H3
InChIKeyLLRWORRRTZFEQS-UHFFFAOYSA-N
XLogP7.55
TPSA199.08 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500869.07
LogP ≤ 57.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

Tris(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) benzene-1,3,5-tricarboxylate
CID 122415014
Tris(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,2,6-tricarboxylate
CID 122415033
Tris(1-ethoxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,6-tricarboxylate
CID 122415039
Tetrakis(2,2,5,5-tetramethylpyrrolidin-3-yl) benzene-1,2,4,5-tetracarboxylate
CID 122415059
Tetrakis(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) benzene-1,2,4,5-tetracarboxylate
CID 122415062
Tetrakis(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-2,3,6,7-tetracarboxylate
CID 122415077
1-O-(1-phenoxypyrrolidin-3-yl) 2-O,5-O,6-O-tris(2,2,5,5-tetramethyl-1-phenoxypyrrolidin-3-yl) naphthalene-1,2,5,6-tetracarboxylate
CID 122415081
Tetrakis(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl) naphthalene-1,3,6,7-tetracarboxylate
CID 122415091
Tetrakis(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,5,7-tetracarboxylate
CID 122415092
Tetrakis(2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-2,3,6,7-tetracarboxylate
CID 122418438
Tetrakis(2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,5,7-tetracarboxylate
CID 122418742
Tetrakis(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,5,7-tetracarboxylate
CID 129212742

Frequently Asked Questions

What is the IUPAC name of tetrakis(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,6,7-tetracarboxylate?
The IUPAC name of tetrakis(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,6,7-tetracarboxylate (CID 122415087) is tetrakis(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,6,7-tetracarboxylate.
What is the SMILES notation for tetrakis(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,6,7-tetracarboxylate?
The canonical SMILES for tetrakis(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,6,7-tetracarboxylate is CC1(C)CC(OC(=O)c2cc(C(=O)OC3CC(C)(C)N(O)C3(C)C)c3cc(C(=O)OC4CC(C)(C)N(O)C4(C)C)c(C(=O)OC4CC(C)(C)N(O)C4(C)C)cc3c2)C(C)(C)N1O.
What is the InChIKey of tetrakis(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,6,7-tetracarboxylate?
The InChIKey is LLRWORRRTZFEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H68N4O12/c1-39(2)21-31(43(9,10)47(39)55)59-35(51)26-17-25-18-29(37(53)61-33-23-41(5,6)49(57)45(33,13)14)30(38(54)62-34-24-42(7,8)50(58)46(34,15)16)20-27(25)28(19-26)36(52)60-32-22-40(3,4)48(56)44(32,11)12/h17-20,31-34,55-58H,21-24H2,1-16H3.
What are the key properties of tetrakis(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,6,7-tetracarboxylate?
tetrakis(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,6,7-tetracarboxylate has a molecular weight of 869.07 g/mol, XLogP of 7.55, 8 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,6,7-tetracarboxylate is sourced from PubChem (CID 122415087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).