CID 134898818

C22H28FeN2O2 — CID 134898818

IUPAC—
SMILESCC(C)[C@H]1COC([C]2[CH][CH][CH][CH]2)=N1.CC(C)[C@H]1COC([C]2[CH][CH][CH][CH]2)=N1.[Fe]
InChIInChI=1S/2C11H14NO.Fe/c2*1-8(2)10-7-13-11(12-10)9-5-3-4-6-9;/h2*3-6,8,10H,7H2,1-2H3;/t2*10-;/m11./s1
InChIKeyAQTXHDGSOCIWDD-KCONRHHUSA-N
MW408.32 g/mol
LogP3.69
Rot. Bonds4

About CID 134898818

CID 134898818 (PubChem CID 134898818) has the molecular formula C22H28FeN2O2 and a molecular weight of 408.32 g/mol.

Molecular Properties

Compound NameCID 134898818
PubChem CID134898818
Molecular FormulaC22H28FeN2O2
Molecular Weight408.32 g/mol
Exact Mass408.15
IUPAC Name—
SMILESCC(C)[C@H]1COC([C]2[CH][CH][CH][CH]2)=N1.CC(C)[C@H]1COC([C]2[CH][CH][CH][CH]2)=N1.[Fe]
InChIInChI=1S/2C11H14NO.Fe/c2*1-8(2)10-7-13-11(12-10)9-5-3-4-6-9;/h2*3-6,8,10H,7H2,1-2H3;/t2*10-;/m11./s1
InChIKeyAQTXHDGSOCIWDD-KCONRHHUSA-N
XLogP3.69
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.32
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 134898818?
The IUPAC name of CID 134898818 (CID 134898818) is not available.
What is the SMILES notation for CID 134898818?
The canonical SMILES for CID 134898818 is CC(C)[C@H]1COC([C]2[CH][CH][CH][CH]2)=N1.CC(C)[C@H]1COC([C]2[CH][CH][CH][CH]2)=N1.[Fe].
What is the InChIKey of CID 134898818?
The InChIKey is AQTXHDGSOCIWDD-KCONRHHUSA-N. The full InChI is InChI=1S/2C11H14NO.Fe/c2*1-8(2)10-7-13-11(12-10)9-5-3-4-6-9;/h2*3-6,8,10H,7H2,1-2H3;/t2*10-;/m11./s1.
What are the key properties of CID 134898818?
CID 134898818 has a molecular weight of 408.32 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134898818 is sourced from PubChem (CID 134898818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).