tris(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) benzene-1,3,5-tricarboxylate

C36H57N3O9 — CID 122536242

IUPACtris(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) benzene-1,3,5-tricarboxylate
SMILESCC1(C)CC(OC(=O)c2cc(C(=O)OC3CC(C)(C)N(O)C(C)(C)C3)cc(C(=O)OC3CC(C)(C)N(O)C(C)(C)C3)c2)CC(C)(C)N1O
InChIInChI=1S/C36H57N3O9/c1-31(2)16-25(17-32(3,4)37(31)43)46-28(40)22-13-23(29(41)47-26-18-33(5,6)38(44)34(7,8)19-26)15-24(14-22)30(42)48-27-20-35(9,10)39(45)36(11,12)21-27/h13-15,25-27,43-45H,16-21H2,1-12H3
InChIKeyHDWDTKFVMHHRDB-UHFFFAOYSA-N
MW675.86 g/mol
LogP6.39
Rot. Bonds6

About tris(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) benzene-1,3,5-tricarboxylate

tris(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) benzene-1,3,5-tricarboxylate (PubChem CID 122536242) has the molecular formula C36H57N3O9 and a molecular weight of 675.86 g/mol. Its IUPAC name is tris(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) benzene-1,3,5-tricarboxylate.

Molecular Properties

Compound Nametris(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) benzene-1,3,5-tricarboxylate
PubChem CID122536242
Molecular FormulaC36H57N3O9
Molecular Weight675.86 g/mol
Exact Mass675.41
IUPAC Nametris(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) benzene-1,3,5-tricarboxylate
SMILESCC1(C)CC(OC(=O)c2cc(C(=O)OC3CC(C)(C)N(O)C(C)(C)C3)cc(C(=O)OC3CC(C)(C)N(O)C(C)(C)C3)c2)CC(C)(C)N1O
InChIInChI=1S/C36H57N3O9/c1-31(2)16-25(17-32(3,4)37(31)43)46-28(40)22-13-23(29(41)47-26-18-33(5,6)38(44)34(7,8)19-26)15-24(14-22)30(42)48-27-20-35(9,10)39(45)36(11,12)21-27/h13-15,25-27,43-45H,16-21H2,1-12H3
InChIKeyHDWDTKFVMHHRDB-UHFFFAOYSA-N
XLogP6.39
TPSA149.31 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500675.86
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tris(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) benzene-1,3,5-tricarboxylate with MolForge

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Related Compounds

1-(Acetyloxy)-2,2,6,6-tetramethylpiperidin-4-yl benzoate
CID 587733
4-hydroxy-TEMPO benzoate
CID 2847363
1-(Benzoyloxy)-2,2,6,6-tetramethylpiperidin-4-yl benzoate
CID 571412
1-Hydroxy-4-benzoyloxy-2,2,6,6-tetramethylpiperidine
CID 688178
Di(2,2,6,6-tetramethyl-1-oxyl-4-piperidyl) phthalate
CID 1222549
CID 140598426
CID 140598426
2-O,5-O-bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 1-O,3-O-bis(2,2,6,6-tetramethylpiperidin-4-yl) 4-fluorobenzene-1,2,3,5-tetracarboxylate
CID 139317077
1-O,3-O-bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 2-O,5-O-bis(2,2,6,6-tetramethylpiperidin-4-yl) 4-fluorobenzene-1,2,3,5-tetracarboxylate
CID 139317079
3-O,5-O-bis(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) 1-O,2-O-bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 4-fluorobenzene-1,2,3,5-tetracarboxylate
CID 139317118
5-O-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 1-O,3-O-bis(2,2,6,6-tetramethylpiperidin-4-yl) 2,4,6-trifluorobenzene-1,3,5-tricarboxylate
CID 139317283
5-O-(1-ethyl-2,2,6,6-tetramethylpiperidin-4-yl) 1-O,3-O-bis(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) 2,4-difluorobenzene-1,3,5-tricarboxylate
CID 139317294
1-O,5-O-bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 3-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 2,4-difluorobenzene-1,3,5-tricarboxylate
CID 139317425

Frequently Asked Questions

What is the IUPAC name of tris(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) benzene-1,3,5-tricarboxylate?
The IUPAC name of tris(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) benzene-1,3,5-tricarboxylate (CID 122536242) is tris(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) benzene-1,3,5-tricarboxylate.
What is the SMILES notation for tris(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) benzene-1,3,5-tricarboxylate?
The canonical SMILES for tris(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) benzene-1,3,5-tricarboxylate is CC1(C)CC(OC(=O)c2cc(C(=O)OC3CC(C)(C)N(O)C(C)(C)C3)cc(C(=O)OC3CC(C)(C)N(O)C(C)(C)C3)c2)CC(C)(C)N1O.
What is the InChIKey of tris(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) benzene-1,3,5-tricarboxylate?
The InChIKey is HDWDTKFVMHHRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H57N3O9/c1-31(2)16-25(17-32(3,4)37(31)43)46-28(40)22-13-23(29(41)47-26-18-33(5,6)38(44)34(7,8)19-26)15-24(14-22)30(42)48-27-20-35(9,10)39(45)36(11,12)21-27/h13-15,25-27,43-45H,16-21H2,1-12H3.
What are the key properties of tris(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) benzene-1,3,5-tricarboxylate?
tris(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) benzene-1,3,5-tricarboxylate has a molecular weight of 675.86 g/mol, XLogP of 6.39, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) benzene-1,3,5-tricarboxylate is sourced from PubChem (CID 122536242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).