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

C25H46N2O2 — CID 54000445

IUPAC1-dodecyl-3-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrole-2,5-diol
SMILESCCCCCCCCCCCCn1c(O)cc(C2CC(C)(C)NC(C)(C)C2)c1O
InChIInChI=1S/C25H46N2O2/c1-6-7-8-9-10-11-12-13-14-15-16-27-22(28)17-21(23(27)29)20-18-24(2,3)26-25(4,5)19-20/h17,20,26,28-29H,6-16,18-19H2,1-5H3
InChIKeyKLEWZJLRTFHXQV-UHFFFAOYSA-N
MW406.66 g/mol
LogP6.84
Rot. Bonds12

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

1-dodecyl-3-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrole-2,5-diol (PubChem CID 54000445) has the molecular formula C25H46N2O2 and a molecular weight of 406.66 g/mol. Its IUPAC name is 1-dodecyl-3-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrole-2,5-diol.

Molecular Properties

Compound Name1-dodecyl-3-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrole-2,5-diol
PubChem CID54000445
Molecular FormulaC25H46N2O2
Molecular Weight406.66 g/mol
Exact Mass406.36
IUPAC Name1-dodecyl-3-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrole-2,5-diol
SMILESCCCCCCCCCCCCn1c(O)cc(C2CC(C)(C)NC(C)(C)C2)c1O
InChIInChI=1S/C25H46N2O2/c1-6-7-8-9-10-11-12-13-14-15-16-27-22(28)17-21(23(27)29)20-18-24(2,3)26-25(4,5)19-20/h17,20,26,28-29H,6-16,18-19H2,1-5H3
InChIKeyKLEWZJLRTFHXQV-UHFFFAOYSA-N
XLogP6.84
TPSA57.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.66
LogP ≤ 56.84
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-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
3-Dodecyl-1-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrrole-2,5-diol
CID 53845415
3-heptadecyl-1H-pyrrole-2,5-diol
CID 53866405
3-(3-Aminopropyl)-1-hexylpyrrole-2,5-diol
CID 53903626
3-Cyclododecyl-1-dec-9-enylpyrrole-2,5-diol
CID 53912086

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-3-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrole-2,5-diol?
The IUPAC name of 1-dodecyl-3-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrole-2,5-diol (CID 54000445) is 1-dodecyl-3-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrole-2,5-diol.
What is the SMILES notation for 1-dodecyl-3-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrole-2,5-diol?
The canonical SMILES for 1-dodecyl-3-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrole-2,5-diol is CCCCCCCCCCCCn1c(O)cc(C2CC(C)(C)NC(C)(C)C2)c1O.
What is the InChIKey of 1-dodecyl-3-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrole-2,5-diol?
The InChIKey is KLEWZJLRTFHXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46N2O2/c1-6-7-8-9-10-11-12-13-14-15-16-27-22(28)17-21(23(27)29)20-18-24(2,3)26-25(4,5)19-20/h17,20,26,28-29H,6-16,18-19H2,1-5H3.
What are the key properties of 1-dodecyl-3-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrole-2,5-diol?
1-dodecyl-3-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrole-2,5-diol has a molecular weight of 406.66 g/mol, XLogP of 6.84, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-3-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrole-2,5-diol is sourced from PubChem (CID 54000445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).