CID 135047381

C22H32FeN2O4 — CID 135047381

IUPAC—
SMILESCC(C)[C@@H](CO)NC(=O)[C]1[CH][CH][CH][CH]1.CC(C)[C@@H](CO)NC(=O)[C]1[CH][CH][CH][CH]1.[Fe]
InChIInChI=1S/2C11H16NO2.Fe/c2*1-8(2)10(7-13)12-11(14)9-5-3-4-6-9;/h2*3-6,8,10,13H,7H2,1-2H3,(H,12,14);/t2*10-;/m11./s1
InChIKeyWFHICZKEPKWRTG-KCONRHHUSA-N
MW444.35 g/mol
LogP1.05
Rot. Bonds8

About CID 135047381

CID 135047381 (PubChem CID 135047381) has the molecular formula C22H32FeN2O4 and a molecular weight of 444.35 g/mol.

Molecular Properties

Compound NameCID 135047381
PubChem CID135047381
Molecular FormulaC22H32FeN2O4
Molecular Weight444.35 g/mol
Exact Mass444.17
IUPAC Name—
SMILESCC(C)[C@@H](CO)NC(=O)[C]1[CH][CH][CH][CH]1.CC(C)[C@@H](CO)NC(=O)[C]1[CH][CH][CH][CH]1.[Fe]
InChIInChI=1S/2C11H16NO2.Fe/c2*1-8(2)10(7-13)12-11(14)9-5-3-4-6-9;/h2*3-6,8,10,13H,7H2,1-2H3,(H,12,14);/t2*10-;/m11./s1
InChIKeyWFHICZKEPKWRTG-KCONRHHUSA-N
XLogP1.05
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.35
LogP ≤ 51.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 135047381?
The IUPAC name of CID 135047381 (CID 135047381) is not available.
What is the SMILES notation for CID 135047381?
The canonical SMILES for CID 135047381 is CC(C)[C@@H](CO)NC(=O)[C]1[CH][CH][CH][CH]1.CC(C)[C@@H](CO)NC(=O)[C]1[CH][CH][CH][CH]1.[Fe].
What is the InChIKey of CID 135047381?
The InChIKey is WFHICZKEPKWRTG-KCONRHHUSA-N. The full InChI is InChI=1S/2C11H16NO2.Fe/c2*1-8(2)10(7-13)12-11(14)9-5-3-4-6-9;/h2*3-6,8,10,13H,7H2,1-2H3,(H,12,14);/t2*10-;/m11./s1.
What are the key properties of CID 135047381?
CID 135047381 has a molecular weight of 444.35 g/mol, XLogP of 1.05, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135047381 is sourced from PubChem (CID 135047381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).