1-[4-[12-(2,5-dihydroxypyrrol-1-yl)dodecyl]-2,2,6,6-tetramethylpiperidin-1-yl]ethanone

C27H48N2O3 — CID 90892305

IUPAC1-[4-[12-(2,5-dihydroxypyrrol-1-yl)dodecyl]-2,2,6,6-tetramethylpiperidin-1-yl]ethanone
SMILESCC(=O)N1C(C)(C)CC(CCCCCCCCCCCCn2c(O)ccc2O)CC1(C)C
InChIInChI=1S/C27H48N2O3/c1-22(30)29-26(2,3)20-23(21-27(29,4)5)16-14-12-10-8-6-7-9-11-13-15-19-28-24(31)17-18-25(28)32/h17-18,23,31-32H,6-16,19-21H2,1-5H3
InChIKeyXOCXPHORJKCKGX-UHFFFAOYSA-N
MW448.69 g/mol
LogP7.01
Rot. Bonds13

About 1-[4-[12-(2,5-dihydroxypyrrol-1-yl)dodecyl]-2,2,6,6-tetramethylpiperidin-1-yl]ethanone

1-[4-[12-(2,5-dihydroxypyrrol-1-yl)dodecyl]-2,2,6,6-tetramethylpiperidin-1-yl]ethanone (PubChem CID 90892305) has the molecular formula C27H48N2O3 and a molecular weight of 448.69 g/mol. Its IUPAC name is 1-[4-[12-(2,5-dihydroxypyrrol-1-yl)dodecyl]-2,2,6,6-tetramethylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[12-(2,5-dihydroxypyrrol-1-yl)dodecyl]-2,2,6,6-tetramethylpiperidin-1-yl]ethanone
PubChem CID90892305
Molecular FormulaC27H48N2O3
Molecular Weight448.69 g/mol
Exact Mass448.37
IUPAC Name1-[4-[12-(2,5-dihydroxypyrrol-1-yl)dodecyl]-2,2,6,6-tetramethylpiperidin-1-yl]ethanone
SMILESCC(=O)N1C(C)(C)CC(CCCCCCCCCCCCn2c(O)ccc2O)CC1(C)C
InChIInChI=1S/C27H48N2O3/c1-22(30)29-26(2,3)20-23(21-27(29,4)5)16-14-12-10-8-6-7-9-11-13-15-19-28-24(31)17-18-25(28)32/h17-18,23,31-32H,6-16,19-21H2,1-5H3
InChIKeyXOCXPHORJKCKGX-UHFFFAOYSA-N
XLogP7.01
TPSA65.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.69
LogP ≤ 57.01
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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Related Compounds

4-(2,5-Dihydroxypyrrol-1-yl)-2,2,6,6-tetramethylpiperidine-1-carbaldehyde
CID 53666381
1-Octadecylpyrrole-2,5-diol
CID 53699736
3-(2,5-Dihydroxypyrrol-1-yl)propyl-hexadecyl-dimethylazanium
CID 53718629
1-[4-(3-Dodecyl-2,5-dihydroxypyrrol-1-yl)-2,2,6,6-tetramethylpiperidin-1-yl]ethanone
CID 53790980
1-[10-(Dimethylamino)decyl]pyrrole-2,5-diol
CID 53913410
1-[4-(3-Dodecan-3-yl-2,5-dihydroxypyrrol-1-yl)-2,2,6,6-tetramethylpiperidin-1-yl]ethanone
CID 53933610
1-[4-[11-(2,5-Dihydroxypyrrol-1-yl)dodecyl]-2,2,6,6-tetramethylpiperidin-1-yl]ethanone
CID 53935370
1-Docosylpyrrole-2,5-diol
CID 53947028
1-Hexadecylpyrrole-2,5-diol
CID 53969601
1-[12-(2,2,6,6-Tetramethylpiperidin-4-yl)dodecyl]pyrrole-2,5-diol
CID 54020209
1-[[4-(2,5-Dihydroxypyrrol-1-yl)cyclohexyl]methyl]pyrrole-2,5-dione
CID 54025835
1-(1-Hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)pyrrole-2,5-diol
CID 54061423

Frequently Asked Questions

What is the IUPAC name of 1-[4-[12-(2,5-dihydroxypyrrol-1-yl)dodecyl]-2,2,6,6-tetramethylpiperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[12-(2,5-dihydroxypyrrol-1-yl)dodecyl]-2,2,6,6-tetramethylpiperidin-1-yl]ethanone (CID 90892305) is 1-[4-[12-(2,5-dihydroxypyrrol-1-yl)dodecyl]-2,2,6,6-tetramethylpiperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[12-(2,5-dihydroxypyrrol-1-yl)dodecyl]-2,2,6,6-tetramethylpiperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[12-(2,5-dihydroxypyrrol-1-yl)dodecyl]-2,2,6,6-tetramethylpiperidin-1-yl]ethanone is CC(=O)N1C(C)(C)CC(CCCCCCCCCCCCn2c(O)ccc2O)CC1(C)C.
What is the InChIKey of 1-[4-[12-(2,5-dihydroxypyrrol-1-yl)dodecyl]-2,2,6,6-tetramethylpiperidin-1-yl]ethanone?
The InChIKey is XOCXPHORJKCKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48N2O3/c1-22(30)29-26(2,3)20-23(21-27(29,4)5)16-14-12-10-8-6-7-9-11-13-15-19-28-24(31)17-18-25(28)32/h17-18,23,31-32H,6-16,19-21H2,1-5H3.
What are the key properties of 1-[4-[12-(2,5-dihydroxypyrrol-1-yl)dodecyl]-2,2,6,6-tetramethylpiperidin-1-yl]ethanone?
1-[4-[12-(2,5-dihydroxypyrrol-1-yl)dodecyl]-2,2,6,6-tetramethylpiperidin-1-yl]ethanone has a molecular weight of 448.69 g/mol, XLogP of 7.01, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[12-(2,5-dihydroxypyrrol-1-yl)dodecyl]-2,2,6,6-tetramethylpiperidin-1-yl]ethanone is sourced from PubChem (CID 90892305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).