1-[6-(1,2,2,3,3-pentamethylpiperidin-4-yl)dodecyl]pyrrole-2,5-diol

C26H48N2O2 — CID 57157000

IUPAC1-[6-(1,2,2,3,3-pentamethylpiperidin-4-yl)dodecyl]pyrrole-2,5-diol
SMILESCCCCCCC(CCCCCn1c(O)ccc1O)C1CCN(C)C(C)(C)C1(C)C
InChIInChI=1S/C26H48N2O2/c1-7-8-9-11-14-21(22-18-20-27(6)26(4,5)25(22,2)3)15-12-10-13-19-28-23(29)16-17-24(28)30/h16-17,21-22,29-30H,7-15,18-20H2,1-6H3
InChIKeyJQFIBIUPNUCSOD-UHFFFAOYSA-N
MW420.68 g/mol
LogP6.80
Rot. Bonds12

About 1-[6-(1,2,2,3,3-pentamethylpiperidin-4-yl)dodecyl]pyrrole-2,5-diol

1-[6-(1,2,2,3,3-pentamethylpiperidin-4-yl)dodecyl]pyrrole-2,5-diol (PubChem CID 57157000) has the molecular formula C26H48N2O2 and a molecular weight of 420.68 g/mol. Its IUPAC name is 1-[6-(1,2,2,3,3-pentamethylpiperidin-4-yl)dodecyl]pyrrole-2,5-diol.

Molecular Properties

Compound Name1-[6-(1,2,2,3,3-pentamethylpiperidin-4-yl)dodecyl]pyrrole-2,5-diol
PubChem CID57157000
Molecular FormulaC26H48N2O2
Molecular Weight420.68 g/mol
Exact Mass420.37
IUPAC Name1-[6-(1,2,2,3,3-pentamethylpiperidin-4-yl)dodecyl]pyrrole-2,5-diol
SMILESCCCCCCC(CCCCCn1c(O)ccc1O)C1CCN(C)C(C)(C)C1(C)C
InChIInChI=1S/C26H48N2O2/c1-7-8-9-11-14-21(22-18-20-27(6)26(4,5)25(22,2)3)15-12-10-13-19-28-23(29)16-17-24(28)30/h16-17,21-22,29-30H,7-15,18-20H2,1-6H3
InChIKeyJQFIBIUPNUCSOD-UHFFFAOYSA-N
XLogP6.80
TPSA48.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.68
LogP ≤ 56.80
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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Frequently Asked Questions

What is the IUPAC name of 1-[6-(1,2,2,3,3-pentamethylpiperidin-4-yl)dodecyl]pyrrole-2,5-diol?
The IUPAC name of 1-[6-(1,2,2,3,3-pentamethylpiperidin-4-yl)dodecyl]pyrrole-2,5-diol (CID 57157000) is 1-[6-(1,2,2,3,3-pentamethylpiperidin-4-yl)dodecyl]pyrrole-2,5-diol.
What is the SMILES notation for 1-[6-(1,2,2,3,3-pentamethylpiperidin-4-yl)dodecyl]pyrrole-2,5-diol?
The canonical SMILES for 1-[6-(1,2,2,3,3-pentamethylpiperidin-4-yl)dodecyl]pyrrole-2,5-diol is CCCCCCC(CCCCCn1c(O)ccc1O)C1CCN(C)C(C)(C)C1(C)C.
What is the InChIKey of 1-[6-(1,2,2,3,3-pentamethylpiperidin-4-yl)dodecyl]pyrrole-2,5-diol?
The InChIKey is JQFIBIUPNUCSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48N2O2/c1-7-8-9-11-14-21(22-18-20-27(6)26(4,5)25(22,2)3)15-12-10-13-19-28-23(29)16-17-24(28)30/h16-17,21-22,29-30H,7-15,18-20H2,1-6H3.
What are the key properties of 1-[6-(1,2,2,3,3-pentamethylpiperidin-4-yl)dodecyl]pyrrole-2,5-diol?
1-[6-(1,2,2,3,3-pentamethylpiperidin-4-yl)dodecyl]pyrrole-2,5-diol has a molecular weight of 420.68 g/mol, XLogP of 6.80, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1,2,2,3,3-pentamethylpiperidin-4-yl)dodecyl]pyrrole-2,5-diol is sourced from PubChem (CID 57157000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).