1-dodecyl-3-(2,2,3,3,4-pentamethylpiperidin-1-yl)pyrrole-2,5-diol

C26H48N2O2 — CID 91491667

IUPAC1-dodecyl-3-(2,2,3,3,4-pentamethylpiperidin-1-yl)pyrrole-2,5-diol
SMILESCCCCCCCCCCCCn1c(O)cc(N2CCC(C)C(C)(C)C2(C)C)c1O
InChIInChI=1S/C26H48N2O2/c1-7-8-9-10-11-12-13-14-15-16-18-27-23(29)20-22(24(27)30)28-19-17-21(2)25(3,4)26(28,5)6/h20-21,29-30H,7-19H2,1-6H3
InChIKeyXZOGXQGBLBDIMD-UHFFFAOYSA-N
MW420.68 g/mol
LogP7.47
Rot. Bonds12

About 1-dodecyl-3-(2,2,3,3,4-pentamethylpiperidin-1-yl)pyrrole-2,5-diol

1-dodecyl-3-(2,2,3,3,4-pentamethylpiperidin-1-yl)pyrrole-2,5-diol (PubChem CID 91491667) has the molecular formula C26H48N2O2 and a molecular weight of 420.68 g/mol. Its IUPAC name is 1-dodecyl-3-(2,2,3,3,4-pentamethylpiperidin-1-yl)pyrrole-2,5-diol.

Molecular Properties

Compound Name1-dodecyl-3-(2,2,3,3,4-pentamethylpiperidin-1-yl)pyrrole-2,5-diol
PubChem CID91491667
Molecular FormulaC26H48N2O2
Molecular Weight420.68 g/mol
Exact Mass420.37
IUPAC Name1-dodecyl-3-(2,2,3,3,4-pentamethylpiperidin-1-yl)pyrrole-2,5-diol
SMILESCCCCCCCCCCCCn1c(O)cc(N2CCC(C)C(C)(C)C2(C)C)c1O
InChIInChI=1S/C26H48N2O2/c1-7-8-9-10-11-12-13-14-15-16-18-27-23(29)20-22(24(27)30)28-19-17-21(2)25(3,4)26(28,5)6/h20-21,29-30H,7-19H2,1-6H3
InChIKeyXZOGXQGBLBDIMD-UHFFFAOYSA-N
XLogP7.47
TPSA48.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.68
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-3-(2,2,3,3,4-pentamethylpiperidin-1-yl)pyrrole-2,5-diol?
The IUPAC name of 1-dodecyl-3-(2,2,3,3,4-pentamethylpiperidin-1-yl)pyrrole-2,5-diol (CID 91491667) is 1-dodecyl-3-(2,2,3,3,4-pentamethylpiperidin-1-yl)pyrrole-2,5-diol.
What is the SMILES notation for 1-dodecyl-3-(2,2,3,3,4-pentamethylpiperidin-1-yl)pyrrole-2,5-diol?
The canonical SMILES for 1-dodecyl-3-(2,2,3,3,4-pentamethylpiperidin-1-yl)pyrrole-2,5-diol is CCCCCCCCCCCCn1c(O)cc(N2CCC(C)C(C)(C)C2(C)C)c1O.
What is the InChIKey of 1-dodecyl-3-(2,2,3,3,4-pentamethylpiperidin-1-yl)pyrrole-2,5-diol?
The InChIKey is XZOGXQGBLBDIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48N2O2/c1-7-8-9-10-11-12-13-14-15-16-18-27-23(29)20-22(24(27)30)28-19-17-21(2)25(3,4)26(28,5)6/h20-21,29-30H,7-19H2,1-6H3.
What are the key properties of 1-dodecyl-3-(2,2,3,3,4-pentamethylpiperidin-1-yl)pyrrole-2,5-diol?
1-dodecyl-3-(2,2,3,3,4-pentamethylpiperidin-1-yl)pyrrole-2,5-diol has a molecular weight of 420.68 g/mol, XLogP of 7.47, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-3-(2,2,3,3,4-pentamethylpiperidin-1-yl)pyrrole-2,5-diol is sourced from PubChem (CID 91491667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).