tris(1-ethoxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,6-tricarboxylate

C43H65N3O9 — CID 122415039

IUPACtris(1-ethoxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,6-tricarboxylate
SMILESCCON1C(C)(C)CC(OC(=O)c2ccc3c(C(=O)OC4CC(C)(C)N(OCC)C4(C)C)cc(C(=O)OC4CC(C)(C)N(OCC)C4(C)C)cc3c2)C1(C)C
InChIInChI=1S/C43H65N3O9/c1-16-50-44-38(4,5)24-32(41(44,10)11)53-35(47)27-19-20-30-28(21-27)22-29(36(48)54-33-25-39(6,7)45(51-17-2)42(33,12)13)23-31(30)37(49)55-34-26-40(8,9)46(52-18-3)43(34,14)15/h19-23,32-34H,16-18,24-26H2,1-15H3
InChIKeyZEWNIAALVSBAPU-UHFFFAOYSA-N
MW768.00 g/mol
LogP8.06
Rot. Bonds12

About tris(1-ethoxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,6-tricarboxylate

tris(1-ethoxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,6-tricarboxylate (PubChem CID 122415039) has the molecular formula C43H65N3O9 and a molecular weight of 768.00 g/mol. Its IUPAC name is tris(1-ethoxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,6-tricarboxylate.

Molecular Properties

Compound Nametris(1-ethoxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,6-tricarboxylate
PubChem CID122415039
Molecular FormulaC43H65N3O9
Molecular Weight768.00 g/mol
Exact Mass767.47
IUPAC Nametris(1-ethoxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,6-tricarboxylate
SMILESCCON1C(C)(C)CC(OC(=O)c2ccc3c(C(=O)OC4CC(C)(C)N(OCC)C4(C)C)cc(C(=O)OC4CC(C)(C)N(OCC)C4(C)C)cc3c2)C1(C)C
InChIInChI=1S/C43H65N3O9/c1-16-50-44-38(4,5)24-32(41(44,10)11)53-35(47)27-19-20-30-28(21-27)22-29(36(48)54-33-25-39(6,7)45(51-17-2)42(33,12)13)23-31(30)37(49)55-34-26-40(8,9)46(52-18-3)43(34,14)15/h19-23,32-34H,16-18,24-26H2,1-15H3
InChIKeyZEWNIAALVSBAPU-UHFFFAOYSA-N
XLogP8.06
TPSA116.31 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500768.00
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

Tris(1-hydroxy-2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) naphthalene-1,3,7-tricarboxylate
CID 121248087
Bis[2,2,5,5-tetramethyl-1-(1-phenylethoxy)pyrrolidin-3-yl] benzene-1,4-dicarboxylate
CID 122414920
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-hydroxy-2,2,7,7-tetramethylazepan-4-yl) naphthalene-1,3,7-tricarboxylate
CID 122415034
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
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

Frequently Asked Questions

What is the IUPAC name of tris(1-ethoxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,6-tricarboxylate?
The IUPAC name of tris(1-ethoxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,6-tricarboxylate (CID 122415039) is tris(1-ethoxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,6-tricarboxylate.
What is the SMILES notation for tris(1-ethoxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,6-tricarboxylate?
The canonical SMILES for tris(1-ethoxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,6-tricarboxylate is CCON1C(C)(C)CC(OC(=O)c2ccc3c(C(=O)OC4CC(C)(C)N(OCC)C4(C)C)cc(C(=O)OC4CC(C)(C)N(OCC)C4(C)C)cc3c2)C1(C)C.
What is the InChIKey of tris(1-ethoxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,6-tricarboxylate?
The InChIKey is ZEWNIAALVSBAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H65N3O9/c1-16-50-44-38(4,5)24-32(41(44,10)11)53-35(47)27-19-20-30-28(21-27)22-29(36(48)54-33-25-39(6,7)45(51-17-2)42(33,12)13)23-31(30)37(49)55-34-26-40(8,9)46(52-18-3)43(34,14)15/h19-23,32-34H,16-18,24-26H2,1-15H3.
What are the key properties of tris(1-ethoxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,6-tricarboxylate?
tris(1-ethoxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,6-tricarboxylate has a molecular weight of 768.00 g/mol, XLogP of 8.06, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-ethoxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,6-tricarboxylate is sourced from PubChem (CID 122415039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).