6-(3-tritylimidazol-4-yl)hexanoic acid

C28H28N2O2 — CID 164717420

IUPAC6-(3-tritylimidazol-4-yl)hexanoic acid
SMILESO=C(O)CCCCCc1cncn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H28N2O2/c31-27(32)20-12-4-11-19-26-21-29-22-30(26)28(23-13-5-1-6-14-23,24-15-7-2-8-16-24)25-17-9-3-10-18-25/h1-3,5-10,13-18,21-22H,4,11-12,19-20H2,(H,31,32)
InChIKeyOIJXHXNQCNWKEI-UHFFFAOYSA-N
MW424.54 g/mol
LogP5.91
Rot. Bonds10

About 6-(3-tritylimidazol-4-yl)hexanoic acid

6-(3-tritylimidazol-4-yl)hexanoic acid (PubChem CID 164717420) has the molecular formula C28H28N2O2 and a molecular weight of 424.54 g/mol. Its IUPAC name is 6-(3-tritylimidazol-4-yl)hexanoic acid.

Molecular Properties

Compound Name6-(3-tritylimidazol-4-yl)hexanoic acid
PubChem CID164717420
Molecular FormulaC28H28N2O2
Molecular Weight424.54 g/mol
Exact Mass424.22
IUPAC Name6-(3-tritylimidazol-4-yl)hexanoic acid
SMILESO=C(O)CCCCCc1cncn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H28N2O2/c31-27(32)20-12-4-11-19-26-21-29-22-30(26)28(23-13-5-1-6-14-23,24-15-7-2-8-16-24)25-17-9-3-10-18-25/h1-3,5-10,13-18,21-22H,4,11-12,19-20H2,(H,31,32)
InChIKeyOIJXHXNQCNWKEI-UHFFFAOYSA-N
XLogP5.91
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3-tritylimidazol-4-yl)hexanoic acid?
The IUPAC name of 6-(3-tritylimidazol-4-yl)hexanoic acid (CID 164717420) is 6-(3-tritylimidazol-4-yl)hexanoic acid.
What is the SMILES notation for 6-(3-tritylimidazol-4-yl)hexanoic acid?
The canonical SMILES for 6-(3-tritylimidazol-4-yl)hexanoic acid is O=C(O)CCCCCc1cncn1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 6-(3-tritylimidazol-4-yl)hexanoic acid?
The InChIKey is OIJXHXNQCNWKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O2/c31-27(32)20-12-4-11-19-26-21-29-22-30(26)28(23-13-5-1-6-14-23,24-15-7-2-8-16-24)25-17-9-3-10-18-25/h1-3,5-10,13-18,21-22H,4,11-12,19-20H2,(H,31,32).
What are the key properties of 6-(3-tritylimidazol-4-yl)hexanoic acid?
6-(3-tritylimidazol-4-yl)hexanoic acid has a molecular weight of 424.54 g/mol, XLogP of 5.91, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-tritylimidazol-4-yl)hexanoic acid is sourced from PubChem (CID 164717420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).