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

C37H53N3O9 — CID 122415033

IUPACtris(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,2,6-tricarboxylate
SMILESCC1(C)CC(OC(=O)c2ccc3c(C(=O)OC4CC(C)(C)N(O)C4(C)C)c(C(=O)OC4CC(C)(C)N(O)C4(C)C)ccc3c2)C(C)(C)N1O
InChIInChI=1S/C37H53N3O9/c1-32(2)18-25(35(7,8)38(32)44)47-29(41)22-14-15-23-21(17-22)13-16-24(30(42)48-26-19-33(3,4)39(45)36(26,9)10)28(23)31(43)49-27-20-34(5,6)40(46)37(27,11)12/h13-17,25-27,44-46H,18-20H2,1-12H3
InChIKeyRJTITWYHQNKVHP-UHFFFAOYSA-N
MW683.84 g/mol
LogP6.37
Rot. Bonds6

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

tris(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,2,6-tricarboxylate (PubChem CID 122415033) has the molecular formula C37H53N3O9 and a molecular weight of 683.84 g/mol. Its IUPAC name is tris(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,2,6-tricarboxylate.

Molecular Properties

Compound Nametris(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,2,6-tricarboxylate
PubChem CID122415033
Molecular FormulaC37H53N3O9
Molecular Weight683.84 g/mol
Exact Mass683.38
IUPAC Nametris(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,2,6-tricarboxylate
SMILESCC1(C)CC(OC(=O)c2ccc3c(C(=O)OC4CC(C)(C)N(O)C4(C)C)c(C(=O)OC4CC(C)(C)N(O)C4(C)C)ccc3c2)C(C)(C)N1O
InChIInChI=1S/C37H53N3O9/c1-32(2)18-25(35(7,8)38(32)44)47-29(41)22-14-15-23-21(17-22)13-16-24(30(42)48-26-19-33(3,4)39(45)36(26,9)10)28(23)31(43)49-27-20-34(5,6)40(46)37(27,11)12/h13-17,25-27,44-46H,18-20H2,1-12H3
InChIKeyRJTITWYHQNKVHP-UHFFFAOYSA-N
XLogP6.37
TPSA149.31 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500683.84
LogP ≤ 56.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,2,6-tricarboxylate?
The IUPAC name of tris(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,2,6-tricarboxylate (CID 122415033) is tris(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,2,6-tricarboxylate.
What is the SMILES notation for tris(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,2,6-tricarboxylate?
The canonical SMILES for tris(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,2,6-tricarboxylate is CC1(C)CC(OC(=O)c2ccc3c(C(=O)OC4CC(C)(C)N(O)C4(C)C)c(C(=O)OC4CC(C)(C)N(O)C4(C)C)ccc3c2)C(C)(C)N1O.
What is the InChIKey of tris(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,2,6-tricarboxylate?
The InChIKey is RJTITWYHQNKVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H53N3O9/c1-32(2)18-25(35(7,8)38(32)44)47-29(41)22-14-15-23-21(17-22)13-16-24(30(42)48-26-19-33(3,4)39(45)36(26,9)10)28(23)31(43)49-27-20-34(5,6)40(46)37(27,11)12/h13-17,25-27,44-46H,18-20H2,1-12H3.
What are the key properties of tris(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,2,6-tricarboxylate?
tris(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,2,6-tricarboxylate has a molecular weight of 683.84 g/mol, XLogP of 6.37, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,2,6-tricarboxylate is sourced from PubChem (CID 122415033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).