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

C28H52N2O3 — CID 54276820

IUPAC3-dodecyl-1-(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl)pyrrole-2,5-diol
SMILESCCCCCCCCCCCCc1cc(O)n(C2CC(C)(C)N(OCCC)C(C)(C)C2)c1O
InChIInChI=1S/C28H52N2O3/c1-7-9-10-11-12-13-14-15-16-17-18-23-20-25(31)29(26(23)32)24-21-27(3,4)30(33-19-8-2)28(5,6)22-24/h20,24,31-32H,7-19,21-22H2,1-6H3
InChIKeyRNYYHCGYRAERNP-UHFFFAOYSA-N
MW464.74 g/mol
LogP7.90
Rot. Bonds15

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

3-dodecyl-1-(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl)pyrrole-2,5-diol (PubChem CID 54276820) has the molecular formula C28H52N2O3 and a molecular weight of 464.74 g/mol. Its IUPAC name is 3-dodecyl-1-(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl)pyrrole-2,5-diol.

Molecular Properties

Compound Name3-dodecyl-1-(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl)pyrrole-2,5-diol
PubChem CID54276820
Molecular FormulaC28H52N2O3
Molecular Weight464.74 g/mol
Exact Mass464.40
IUPAC Name3-dodecyl-1-(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl)pyrrole-2,5-diol
SMILESCCCCCCCCCCCCc1cc(O)n(C2CC(C)(C)N(OCCC)C(C)(C)C2)c1O
InChIInChI=1S/C28H52N2O3/c1-7-9-10-11-12-13-14-15-16-17-18-23-20-25(31)29(26(23)32)24-21-27(3,4)30(33-19-8-2)28(5,6)22-24/h20,24,31-32H,7-19,21-22H2,1-6H3
InChIKeyRNYYHCGYRAERNP-UHFFFAOYSA-N
XLogP7.90
TPSA57.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.74
LogP ≤ 57.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-Dodecyl-1-hydroxypyrrole-2,5-diol
CID 53827175
3-Hexyl-2,5-dihydroxypyrrole-1-carbonitrile
CID 53632491
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-Hexadec-2-en-2-yl-1-(hydroxymethyl)pyrrole-2,5-diol
CID 53823839
1-(2-Hydroxyethyl)-3-octylpyrrole-2,5-diol
CID 53833636
3-Dodecyl-1-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrrole-2,5-diol
CID 53845415
3-Cyclododecyl-1-dec-9-enylpyrrole-2,5-diol
CID 53912086

Frequently Asked Questions

What is the IUPAC name of 3-dodecyl-1-(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl)pyrrole-2,5-diol?
The IUPAC name of 3-dodecyl-1-(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl)pyrrole-2,5-diol (CID 54276820) is 3-dodecyl-1-(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl)pyrrole-2,5-diol.
What is the SMILES notation for 3-dodecyl-1-(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl)pyrrole-2,5-diol?
The canonical SMILES for 3-dodecyl-1-(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl)pyrrole-2,5-diol is CCCCCCCCCCCCc1cc(O)n(C2CC(C)(C)N(OCCC)C(C)(C)C2)c1O.
What is the InChIKey of 3-dodecyl-1-(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl)pyrrole-2,5-diol?
The InChIKey is RNYYHCGYRAERNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52N2O3/c1-7-9-10-11-12-13-14-15-16-17-18-23-20-25(31)29(26(23)32)24-21-27(3,4)30(33-19-8-2)28(5,6)22-24/h20,24,31-32H,7-19,21-22H2,1-6H3.
What are the key properties of 3-dodecyl-1-(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl)pyrrole-2,5-diol?
3-dodecyl-1-(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl)pyrrole-2,5-diol has a molecular weight of 464.74 g/mol, XLogP of 7.90, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecyl-1-(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl)pyrrole-2,5-diol is sourced from PubChem (CID 54276820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).