tetrakis(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) benzene-1,2,4,5-tetracarboxylate

C42H66N4O12 — CID 122415062

IUPACtetrakis(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) benzene-1,2,4,5-tetracarboxylate
SMILESCC1(C)CC(OC(=O)c2cc(C(=O)OC3CC(C)(C)N(O)C3(C)C)c(C(=O)OC3CC(C)(C)N(O)C3(C)C)cc2C(=O)OC2CC(C)(C)N(O)C2(C)C)C(C)(C)N1O
InChIInChI=1S/C42H66N4O12/c1-35(2)19-27(39(9,10)43(35)51)55-31(47)23-17-25(33(49)57-29-21-37(5,6)45(53)41(29,13)14)26(34(50)58-30-22-38(7,8)46(54)42(30,15)16)18-24(23)32(48)56-28-20-36(3,4)44(52)40(28,11)12/h17-18,27-30,51-54H,19-22H2,1-16H3
InChIKeyAYSTWAXDTNUGHU-UHFFFAOYSA-N
MW819.01 g/mol
LogP6.40
Rot. Bonds8

About tetrakis(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) benzene-1,2,4,5-tetracarboxylate

tetrakis(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) benzene-1,2,4,5-tetracarboxylate (PubChem CID 122415062) has the molecular formula C42H66N4O12 and a molecular weight of 819.01 g/mol. Its IUPAC name is tetrakis(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) benzene-1,2,4,5-tetracarboxylate.

Molecular Properties

Compound Nametetrakis(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) benzene-1,2,4,5-tetracarboxylate
PubChem CID122415062
Molecular FormulaC42H66N4O12
Molecular Weight819.01 g/mol
Exact Mass818.47
IUPAC Nametetrakis(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) benzene-1,2,4,5-tetracarboxylate
SMILESCC1(C)CC(OC(=O)c2cc(C(=O)OC3CC(C)(C)N(O)C3(C)C)c(C(=O)OC3CC(C)(C)N(O)C3(C)C)cc2C(=O)OC2CC(C)(C)N(O)C2(C)C)C(C)(C)N1O
InChIInChI=1S/C42H66N4O12/c1-35(2)19-27(39(9,10)43(35)51)55-31(47)23-17-25(33(49)57-29-21-37(5,6)45(53)41(29,13)14)26(34(50)58-30-22-38(7,8)46(54)42(30,15)16)18-24(23)32(48)56-28-20-36(3,4)44(52)40(28,11)12/h17-18,27-30,51-54H,19-22H2,1-16H3
InChIKeyAYSTWAXDTNUGHU-UHFFFAOYSA-N
XLogP6.40
TPSA199.08 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500819.01
LogP ≤ 56.40
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) naphthalene-2,3,6,7-tetracarboxylate
CID 122415077
Tetrakis(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,6,7-tetracarboxylate
CID 122415087
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
Bis[(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,2-dicarboxylate
CID 138723949
2-O-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 1-O,4-O,5-O-tris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] benzene-1,2,4,5-tetracarboxylate
CID 138724121

Frequently Asked Questions

What is the IUPAC name of tetrakis(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) benzene-1,2,4,5-tetracarboxylate?
The IUPAC name of tetrakis(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) benzene-1,2,4,5-tetracarboxylate (CID 122415062) is tetrakis(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) benzene-1,2,4,5-tetracarboxylate.
What is the SMILES notation for tetrakis(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) benzene-1,2,4,5-tetracarboxylate?
The canonical SMILES for tetrakis(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) benzene-1,2,4,5-tetracarboxylate is CC1(C)CC(OC(=O)c2cc(C(=O)OC3CC(C)(C)N(O)C3(C)C)c(C(=O)OC3CC(C)(C)N(O)C3(C)C)cc2C(=O)OC2CC(C)(C)N(O)C2(C)C)C(C)(C)N1O.
What is the InChIKey of tetrakis(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) benzene-1,2,4,5-tetracarboxylate?
The InChIKey is AYSTWAXDTNUGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H66N4O12/c1-35(2)19-27(39(9,10)43(35)51)55-31(47)23-17-25(33(49)57-29-21-37(5,6)45(53)41(29,13)14)26(34(50)58-30-22-38(7,8)46(54)42(30,15)16)18-24(23)32(48)56-28-20-36(3,4)44(52)40(28,11)12/h17-18,27-30,51-54H,19-22H2,1-16H3.
What are the key properties of tetrakis(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) benzene-1,2,4,5-tetracarboxylate?
tetrakis(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) benzene-1,2,4,5-tetracarboxylate has a molecular weight of 819.01 g/mol, XLogP of 6.40, 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) benzene-1,2,4,5-tetracarboxylate is sourced from PubChem (CID 122415062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).