tris(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) benzene-1,2,4-tricarboxylate

C45H75N3O6 — CID 54419331

IUPACtris(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) benzene-1,2,4-tricarboxylate
SMILESCCC1(C)CC(OC(=O)c2ccc(C(=O)OC3CC(C)(CC)NC(C)(CC)C3C)c(C(=O)OC3CC(C)(CC)NC(C)(CC)C3C)c2)C(C)C(C)(CC)N1
InChIInChI=1S/C45H75N3O6/c1-16-40(10)25-34(28(7)43(13,19-4)46-40)52-37(49)31-22-23-32(38(50)53-35-26-41(11,17-2)47-44(14,20-5)29(35)8)33(24-31)39(51)54-36-27-42(12,18-3)48-45(15,21-6)30(36)9/h22-24,28-30,34-36,46-48H,16-21,25-27H2,1-15H3
InChIKeyVZRICSQBZJLDJC-UHFFFAOYSA-N
MW754.11 g/mol
LogP9.16
Rot. Bonds12

About tris(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) benzene-1,2,4-tricarboxylate

tris(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) benzene-1,2,4-tricarboxylate (PubChem CID 54419331) has the molecular formula C45H75N3O6 and a molecular weight of 754.11 g/mol. Its IUPAC name is tris(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) benzene-1,2,4-tricarboxylate.

Molecular Properties

Compound Nametris(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) benzene-1,2,4-tricarboxylate
PubChem CID54419331
Molecular FormulaC45H75N3O6
Molecular Weight754.11 g/mol
Exact Mass753.57
IUPAC Nametris(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) benzene-1,2,4-tricarboxylate
SMILESCCC1(C)CC(OC(=O)c2ccc(C(=O)OC3CC(C)(CC)NC(C)(CC)C3C)c(C(=O)OC3CC(C)(CC)NC(C)(CC)C3C)c2)C(C)C(C)(CC)N1
InChIInChI=1S/C45H75N3O6/c1-16-40(10)25-34(28(7)43(13,19-4)46-40)52-37(49)31-22-23-32(38(50)53-35-26-41(11,17-2)47-44(14,20-5)29(35)8)33(24-31)39(51)54-36-27-42(12,18-3)48-45(15,21-6)30(36)9/h22-24,28-30,34-36,46-48H,16-21,25-27H2,1-15H3
InChIKeyVZRICSQBZJLDJC-UHFFFAOYSA-N
XLogP9.16
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.11
LogP ≤ 59.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 tris(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) benzene-1,2,4-tricarboxylate?
The IUPAC name of tris(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) benzene-1,2,4-tricarboxylate (CID 54419331) is tris(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) benzene-1,2,4-tricarboxylate.
What is the SMILES notation for tris(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) benzene-1,2,4-tricarboxylate?
The canonical SMILES for tris(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) benzene-1,2,4-tricarboxylate is CCC1(C)CC(OC(=O)c2ccc(C(=O)OC3CC(C)(CC)NC(C)(CC)C3C)c(C(=O)OC3CC(C)(CC)NC(C)(CC)C3C)c2)C(C)C(C)(CC)N1.
What is the InChIKey of tris(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) benzene-1,2,4-tricarboxylate?
The InChIKey is VZRICSQBZJLDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H75N3O6/c1-16-40(10)25-34(28(7)43(13,19-4)46-40)52-37(49)31-22-23-32(38(50)53-35-26-41(11,17-2)47-44(14,20-5)29(35)8)33(24-31)39(51)54-36-27-42(12,18-3)48-45(15,21-6)30(36)9/h22-24,28-30,34-36,46-48H,16-21,25-27H2,1-15H3.
What are the key properties of tris(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) benzene-1,2,4-tricarboxylate?
tris(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) benzene-1,2,4-tricarboxylate has a molecular weight of 754.11 g/mol, XLogP of 9.16, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) benzene-1,2,4-tricarboxylate is sourced from PubChem (CID 54419331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).