1-[12-(1,2,2,6,6-pentamethylpiperidin-4-yl)dodecyl]pyrrole-2,5-diol

C26H48N2O2 — CID 91128703

IUPAC1-[12-(1,2,2,6,6-pentamethylpiperidin-4-yl)dodecyl]pyrrole-2,5-diol
SMILESCN1C(C)(C)CC(CCCCCCCCCCCCn2c(O)ccc2O)CC1(C)C
InChIInChI=1S/C26H48N2O2/c1-25(2)20-22(21-26(3,4)27(25)5)16-14-12-10-8-6-7-9-11-13-15-19-28-23(29)17-18-24(28)30/h17-18,22,29-30H,6-16,19-21H2,1-5H3
InChIKeyBQQQBAWFVIWAEK-UHFFFAOYSA-N
MW420.68 g/mol
LogP7.09
Rot. Bonds13

About 1-[12-(1,2,2,6,6-pentamethylpiperidin-4-yl)dodecyl]pyrrole-2,5-diol

1-[12-(1,2,2,6,6-pentamethylpiperidin-4-yl)dodecyl]pyrrole-2,5-diol (PubChem CID 91128703) has the molecular formula C26H48N2O2 and a molecular weight of 420.68 g/mol. Its IUPAC name is 1-[12-(1,2,2,6,6-pentamethylpiperidin-4-yl)dodecyl]pyrrole-2,5-diol.

Molecular Properties

Compound Name1-[12-(1,2,2,6,6-pentamethylpiperidin-4-yl)dodecyl]pyrrole-2,5-diol
PubChem CID91128703
Molecular FormulaC26H48N2O2
Molecular Weight420.68 g/mol
Exact Mass420.37
IUPAC Name1-[12-(1,2,2,6,6-pentamethylpiperidin-4-yl)dodecyl]pyrrole-2,5-diol
SMILESCN1C(C)(C)CC(CCCCCCCCCCCCn2c(O)ccc2O)CC1(C)C
InChIInChI=1S/C26H48N2O2/c1-25(2)20-22(21-26(3,4)27(25)5)16-14-12-10-8-6-7-9-11-13-15-19-28-23(29)17-18-24(28)30/h17-18,22,29-30H,6-16,19-21H2,1-5H3
InChIKeyBQQQBAWFVIWAEK-UHFFFAOYSA-N
XLogP7.09
TPSA48.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.68
LogP ≤ 57.09
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

1-Pentylpyrrole-2,5-diol
CID 54382624
1-(Piperidin-4-ylmethyl)pyrrole-2,5-diol
CID 53633036
1-[8-(2,5-Dihydroxypyrrol-1-yl)octyl]pyrrole-2,5-diol
CID 53654444
4-(2,5-Dihydroxypyrrol-1-yl)-2,2,6,6-tetramethylpiperidine-1-carbaldehyde
CID 53666381
1-Heptylpyrrole-2,5-diol
CID 53681999
1-Octadecylpyrrole-2,5-diol
CID 53699736
3-(2,5-Dihydroxypyrrol-1-yl)propyl-hexadecyl-dimethylazanium
CID 53718629
3-Dodecan-3-yl-1-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrrole-2,5-diol
CID 53721464
3-Dodecyl-1-(1,2,2,6,6-pentamethylpiperidin-3-yl)pyrrole-2,5-diol
CID 53733607
3-Dodecyl-1-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrrole-2,5-diol
CID 53845415
3-Methyl-1-octylpyrrole-2,5-diol
CID 53873295
1-[10-(Dimethylamino)decyl]pyrrole-2,5-diol
CID 53913410

Frequently Asked Questions

What is the IUPAC name of 1-[12-(1,2,2,6,6-pentamethylpiperidin-4-yl)dodecyl]pyrrole-2,5-diol?
The IUPAC name of 1-[12-(1,2,2,6,6-pentamethylpiperidin-4-yl)dodecyl]pyrrole-2,5-diol (CID 91128703) is 1-[12-(1,2,2,6,6-pentamethylpiperidin-4-yl)dodecyl]pyrrole-2,5-diol.
What is the SMILES notation for 1-[12-(1,2,2,6,6-pentamethylpiperidin-4-yl)dodecyl]pyrrole-2,5-diol?
The canonical SMILES for 1-[12-(1,2,2,6,6-pentamethylpiperidin-4-yl)dodecyl]pyrrole-2,5-diol is CN1C(C)(C)CC(CCCCCCCCCCCCn2c(O)ccc2O)CC1(C)C.
What is the InChIKey of 1-[12-(1,2,2,6,6-pentamethylpiperidin-4-yl)dodecyl]pyrrole-2,5-diol?
The InChIKey is BQQQBAWFVIWAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48N2O2/c1-25(2)20-22(21-26(3,4)27(25)5)16-14-12-10-8-6-7-9-11-13-15-19-28-23(29)17-18-24(28)30/h17-18,22,29-30H,6-16,19-21H2,1-5H3.
What are the key properties of 1-[12-(1,2,2,6,6-pentamethylpiperidin-4-yl)dodecyl]pyrrole-2,5-diol?
1-[12-(1,2,2,6,6-pentamethylpiperidin-4-yl)dodecyl]pyrrole-2,5-diol has a molecular weight of 420.68 g/mol, XLogP of 7.09, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[12-(1,2,2,6,6-pentamethylpiperidin-4-yl)dodecyl]pyrrole-2,5-diol is sourced from PubChem (CID 91128703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).