1-nonyl-3-(octylamino)pyrrole-2,5-diol

C21H40N2O2 — CID 54564904

IUPAC1-nonyl-3-(octylamino)pyrrole-2,5-diol
SMILESCCCCCCCCCn1c(O)cc(NCCCCCCCC)c1O
InChIInChI=1S/C21H40N2O2/c1-3-5-7-9-11-13-15-17-23-20(24)18-19(21(23)25)22-16-14-12-10-8-6-4-2/h18,22,24-25H,3-17H2,1-2H3
InChIKeyZTCSHHYBSADRQR-UHFFFAOYSA-N
MW352.56 g/mol
LogP6.42
Rot. Bonds16

About 1-nonyl-3-(octylamino)pyrrole-2,5-diol

1-nonyl-3-(octylamino)pyrrole-2,5-diol (PubChem CID 54564904) has the molecular formula C21H40N2O2 and a molecular weight of 352.56 g/mol. Its IUPAC name is 1-nonyl-3-(octylamino)pyrrole-2,5-diol.

Molecular Properties

Compound Name1-nonyl-3-(octylamino)pyrrole-2,5-diol
PubChem CID54564904
Molecular FormulaC21H40N2O2
Molecular Weight352.56 g/mol
Exact Mass352.31
IUPAC Name1-nonyl-3-(octylamino)pyrrole-2,5-diol
SMILESCCCCCCCCCn1c(O)cc(NCCCCCCCC)c1O
InChIInChI=1S/C21H40N2O2/c1-3-5-7-9-11-13-15-17-23-20(24)18-19(21(23)25)22-16-14-12-10-8-6-4-2/h18,22,24-25H,3-17H2,1-2H3
InChIKeyZTCSHHYBSADRQR-UHFFFAOYSA-N
XLogP6.42
TPSA57.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.56
LogP ≤ 56.42
H-Bond Donors ≤ 53
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-nonyl-3-(octylamino)pyrrole-2,5-diol?
The IUPAC name of 1-nonyl-3-(octylamino)pyrrole-2,5-diol (CID 54564904) is 1-nonyl-3-(octylamino)pyrrole-2,5-diol.
What is the SMILES notation for 1-nonyl-3-(octylamino)pyrrole-2,5-diol?
The canonical SMILES for 1-nonyl-3-(octylamino)pyrrole-2,5-diol is CCCCCCCCCn1c(O)cc(NCCCCCCCC)c1O.
What is the InChIKey of 1-nonyl-3-(octylamino)pyrrole-2,5-diol?
The InChIKey is ZTCSHHYBSADRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N2O2/c1-3-5-7-9-11-13-15-17-23-20(24)18-19(21(23)25)22-16-14-12-10-8-6-4-2/h18,22,24-25H,3-17H2,1-2H3.
What are the key properties of 1-nonyl-3-(octylamino)pyrrole-2,5-diol?
1-nonyl-3-(octylamino)pyrrole-2,5-diol has a molecular weight of 352.56 g/mol, XLogP of 6.42, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nonyl-3-(octylamino)pyrrole-2,5-diol is sourced from PubChem (CID 54564904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).