1-[18-(2,5-dihydroxypyrrol-1-yl)octadecyl]pyrrole-2,5-diol

C26H44N2O4 — CID 54524867

IUPAC1-[18-(2,5-dihydroxypyrrol-1-yl)octadecyl]pyrrole-2,5-diol
SMILESOc1ccc(O)n1CCCCCCCCCCCCCCCCCCn1c(O)ccc1O
InChIInChI=1S/C26H44N2O4/c29-23-17-18-24(30)27(23)21-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-22-28-25(31)19-20-26(28)32/h17-20,29-32H,1-16,21-22H2
InChIKeyYSKXCXNQLRHJNH-UHFFFAOYSA-N
MW448.65 g/mol
LogP7.05
Rot. Bonds19

About 1-[18-(2,5-dihydroxypyrrol-1-yl)octadecyl]pyrrole-2,5-diol

1-[18-(2,5-dihydroxypyrrol-1-yl)octadecyl]pyrrole-2,5-diol (PubChem CID 54524867) has the molecular formula C26H44N2O4 and a molecular weight of 448.65 g/mol. Its IUPAC name is 1-[18-(2,5-dihydroxypyrrol-1-yl)octadecyl]pyrrole-2,5-diol.

Molecular Properties

Compound Name1-[18-(2,5-dihydroxypyrrol-1-yl)octadecyl]pyrrole-2,5-diol
PubChem CID54524867
Molecular FormulaC26H44N2O4
Molecular Weight448.65 g/mol
Exact Mass448.33
IUPAC Name1-[18-(2,5-dihydroxypyrrol-1-yl)octadecyl]pyrrole-2,5-diol
SMILESOc1ccc(O)n1CCCCCCCCCCCCCCCCCCn1c(O)ccc1O
InChIInChI=1S/C26H44N2O4/c29-23-17-18-24(30)27(23)21-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-22-28-25(31)19-20-26(28)32/h17-20,29-32H,1-16,21-22H2
InChIKeyYSKXCXNQLRHJNH-UHFFFAOYSA-N
XLogP7.05
TPSA90.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.65
LogP ≤ 57.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-Ethylpyrrole-2,5-diol
CID 54068298
1-[(2,5-Dihydroxypyrrol-1-yl)methyl]pyrrole-2,5-diol
CID 54124926
1-Pentylpyrrole-2,5-diol
CID 54382624
1-(2,5-Dihydroxypyrrol-1-yl)sulfanylpyrrole-2,5-diol
CID 54463532
(2,5-Dihydroxypyrrol-1-yl) 3-(2,5-dihydroxypyrrol-1-yl)propanoate
CID 54497013
1-(2,5-Dihydroxypyrrol-1-yl)sulfinylpyrrole-2,5-diol
CID 123849807
1-(5-Decan-5-ylsulfanylpentyl)pyrrole-2,5-diol
CID 53633843
1-[3-(2,5-Dihydroxypyrrol-1-yl)-2-hydroxypropyl]pyrrole-2,5-diol
CID 53634166
3-(2,5-Dihydroxypyrrol-1-yl)propyl-ethyl-dimethylazanium
CID 53638599
1-[8-(2,5-Dihydroxypyrrol-1-yl)octyl]pyrrole-2,5-diol
CID 53654444
1-Heptylpyrrole-2,5-diol
CID 53681999
1-[6-(2,5-Dihydroxypyrrol-1-yl)hexyl]pyrrole-2,5-diol
CID 53695294

Frequently Asked Questions

What is the IUPAC name of 1-[18-(2,5-dihydroxypyrrol-1-yl)octadecyl]pyrrole-2,5-diol?
The IUPAC name of 1-[18-(2,5-dihydroxypyrrol-1-yl)octadecyl]pyrrole-2,5-diol (CID 54524867) is 1-[18-(2,5-dihydroxypyrrol-1-yl)octadecyl]pyrrole-2,5-diol.
What is the SMILES notation for 1-[18-(2,5-dihydroxypyrrol-1-yl)octadecyl]pyrrole-2,5-diol?
The canonical SMILES for 1-[18-(2,5-dihydroxypyrrol-1-yl)octadecyl]pyrrole-2,5-diol is Oc1ccc(O)n1CCCCCCCCCCCCCCCCCCn1c(O)ccc1O.
What is the InChIKey of 1-[18-(2,5-dihydroxypyrrol-1-yl)octadecyl]pyrrole-2,5-diol?
The InChIKey is YSKXCXNQLRHJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44N2O4/c29-23-17-18-24(30)27(23)21-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-22-28-25(31)19-20-26(28)32/h17-20,29-32H,1-16,21-22H2.
What are the key properties of 1-[18-(2,5-dihydroxypyrrol-1-yl)octadecyl]pyrrole-2,5-diol?
1-[18-(2,5-dihydroxypyrrol-1-yl)octadecyl]pyrrole-2,5-diol has a molecular weight of 448.65 g/mol, XLogP of 7.05, 19 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[18-(2,5-dihydroxypyrrol-1-yl)octadecyl]pyrrole-2,5-diol is sourced from PubChem (CID 54524867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).