3-dodecan-3-yl-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrole-2,5-diol

C25H46N2O2 — CID 54515682

IUPAC3-dodecan-3-yl-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrole-2,5-diol
SMILESCCCCCCCCCC(CC)c1cc(O)n(C2CC(C)(C)NC(C)(C)C2)c1O
InChIInChI=1S/C25H46N2O2/c1-7-9-10-11-12-13-14-15-19(8-2)21-16-22(28)27(23(21)29)20-17-24(3,4)26-25(5,6)18-20/h16,19-20,26,28-29H,7-15,17-18H2,1-6H3
InChIKeyYMGFXIWPHGJYNQ-UHFFFAOYSA-N
MW406.66 g/mol
LogP7.02
Rot. Bonds11

About 3-dodecan-3-yl-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrole-2,5-diol

3-dodecan-3-yl-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrole-2,5-diol (PubChem CID 54515682) has the molecular formula C25H46N2O2 and a molecular weight of 406.66 g/mol. Its IUPAC name is 3-dodecan-3-yl-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrole-2,5-diol.

Molecular Properties

Compound Name3-dodecan-3-yl-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrole-2,5-diol
PubChem CID54515682
Molecular FormulaC25H46N2O2
Molecular Weight406.66 g/mol
Exact Mass406.36
IUPAC Name3-dodecan-3-yl-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrole-2,5-diol
SMILESCCCCCCCCCC(CC)c1cc(O)n(C2CC(C)(C)NC(C)(C)C2)c1O
InChIInChI=1S/C25H46N2O2/c1-7-9-10-11-12-13-14-15-19(8-2)21-16-22(28)27(23(21)29)20-17-24(3,4)26-25(5,6)18-20/h16,19-20,26,28-29H,7-15,17-18H2,1-6H3
InChIKeyYMGFXIWPHGJYNQ-UHFFFAOYSA-N
XLogP7.02
TPSA57.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.66
LogP ≤ 57.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-dodecyl-1H-pyrrole-2,5-diol
CID 53901811
1-[(4-Fluorophenyl)-piperidin-4-ylmethyl]pyrrole-2,5-diol
CID 53871984
3-Hexyl-2,5-dihydroxypyrrole-1-carbonitrile
CID 53632491
3-hexadecan-3-yl-1H-pyrrole-2,5-diol
CID 53647836
3-Dodecan-3-yl-1-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrrole-2,5-diol
CID 53721464
3-Dodecyl-1-(2,2,6,6-tetramethylpiperidin-1-yl)pyrrole-2,5-diol
CID 53727421
3-Dodecyl-1-(1,2,2,6,6-pentamethylpiperidin-3-yl)pyrrole-2,5-diol
CID 53733607
1-(1-Cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)-3-dodecylpyrrole-2,5-diol
CID 53768141
3-Dodecyl-1-(2,2,4,6-tetramethylpiperidin-4-yl)pyrrole-2,5-diol
CID 53782063
1-[4-(3-Dodecyl-2,5-dihydroxypyrrol-1-yl)-2,2,6,6-tetramethylpiperidin-1-yl]ethanone
CID 53790980
3-hexadecyl-1H-pyrrole-2,5-diol
CID 53803402
1-(2-Hydroxyethyl)-3-octylpyrrole-2,5-diol
CID 53833636

Frequently Asked Questions

What is the IUPAC name of 3-dodecan-3-yl-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrole-2,5-diol?
The IUPAC name of 3-dodecan-3-yl-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrole-2,5-diol (CID 54515682) is 3-dodecan-3-yl-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrole-2,5-diol.
What is the SMILES notation for 3-dodecan-3-yl-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrole-2,5-diol?
The canonical SMILES for 3-dodecan-3-yl-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrole-2,5-diol is CCCCCCCCCC(CC)c1cc(O)n(C2CC(C)(C)NC(C)(C)C2)c1O.
What is the InChIKey of 3-dodecan-3-yl-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrole-2,5-diol?
The InChIKey is YMGFXIWPHGJYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46N2O2/c1-7-9-10-11-12-13-14-15-19(8-2)21-16-22(28)27(23(21)29)20-17-24(3,4)26-25(5,6)18-20/h16,19-20,26,28-29H,7-15,17-18H2,1-6H3.
What are the key properties of 3-dodecan-3-yl-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrole-2,5-diol?
3-dodecan-3-yl-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrole-2,5-diol has a molecular weight of 406.66 g/mol, XLogP of 7.02, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecan-3-yl-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrole-2,5-diol is sourced from PubChem (CID 54515682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).