1-[10-hydroxy-11-(octylamino)undecyl]pyrrole-2,5-diol

C23H44N2O3 — CID 54266593

IUPAC1-[10-hydroxy-11-(octylamino)undecyl]pyrrole-2,5-diol
SMILESCCCCCCCCNCC(O)CCCCCCCCCn1c(O)ccc1O
InChIInChI=1S/C23H44N2O3/c1-2-3-4-5-10-13-18-24-20-21(26)15-12-9-7-6-8-11-14-19-25-22(27)16-17-23(25)28/h16-17,21,24,26-28H,2-15,18-20H2,1H3
InChIKeyRHEGKGPNOMPVIU-UHFFFAOYSA-N
MW396.62 g/mol
LogP5.33
Rot. Bonds19

About 1-[10-hydroxy-11-(octylamino)undecyl]pyrrole-2,5-diol

1-[10-hydroxy-11-(octylamino)undecyl]pyrrole-2,5-diol (PubChem CID 54266593) has the molecular formula C23H44N2O3 and a molecular weight of 396.62 g/mol. Its IUPAC name is 1-[10-hydroxy-11-(octylamino)undecyl]pyrrole-2,5-diol.

Molecular Properties

Compound Name1-[10-hydroxy-11-(octylamino)undecyl]pyrrole-2,5-diol
PubChem CID54266593
Molecular FormulaC23H44N2O3
Molecular Weight396.62 g/mol
Exact Mass396.34
IUPAC Name1-[10-hydroxy-11-(octylamino)undecyl]pyrrole-2,5-diol
SMILESCCCCCCCCNCC(O)CCCCCCCCCn1c(O)ccc1O
InChIInChI=1S/C23H44N2O3/c1-2-3-4-5-10-13-18-24-20-21(26)15-12-9-7-6-8-11-14-19-25-22(27)16-17-23(25)28/h16-17,21,24,26-28H,2-15,18-20H2,1H3
InChIKeyRHEGKGPNOMPVIU-UHFFFAOYSA-N
XLogP5.33
TPSA77.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.62
LogP ≤ 55.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[10-hydroxy-11-(octylamino)undecyl]pyrrole-2,5-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[10-hydroxy-11-(octylamino)undecyl]pyrrole-2,5-diol?
The IUPAC name of 1-[10-hydroxy-11-(octylamino)undecyl]pyrrole-2,5-diol (CID 54266593) is 1-[10-hydroxy-11-(octylamino)undecyl]pyrrole-2,5-diol.
What is the SMILES notation for 1-[10-hydroxy-11-(octylamino)undecyl]pyrrole-2,5-diol?
The canonical SMILES for 1-[10-hydroxy-11-(octylamino)undecyl]pyrrole-2,5-diol is CCCCCCCCNCC(O)CCCCCCCCCn1c(O)ccc1O.
What is the InChIKey of 1-[10-hydroxy-11-(octylamino)undecyl]pyrrole-2,5-diol?
The InChIKey is RHEGKGPNOMPVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44N2O3/c1-2-3-4-5-10-13-18-24-20-21(26)15-12-9-7-6-8-11-14-19-25-22(27)16-17-23(25)28/h16-17,21,24,26-28H,2-15,18-20H2,1H3.
What are the key properties of 1-[10-hydroxy-11-(octylamino)undecyl]pyrrole-2,5-diol?
1-[10-hydroxy-11-(octylamino)undecyl]pyrrole-2,5-diol has a molecular weight of 396.62 g/mol, XLogP of 5.33, 19 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[10-hydroxy-11-(octylamino)undecyl]pyrrole-2,5-diol is sourced from PubChem (CID 54266593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).