CID 11111053

C19H28FeN2O+2 — CID 11111053

IUPAC—
SMILESCC[C@@H](NN1CCC[C@H]1COC)[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C14H23N2O.C5H5.Fe/c1-3-14(12-7-4-5-8-12)15-16-10-6-9-13(16)11-17-2;1-2-4-5-3-1;/h4-5,7-8,13-15H,3,6,9-11H2,1-2H3;1-5H;/q;;+2/t13-,14+;;/m0../s1
InChIKeyGJAUYAJFUWDFOC-WICJZZOFSA-N
MW356.29 g/mol
LogP2.80
Rot. Bonds6

About CID 11111053

CID 11111053 (PubChem CID 11111053) has the molecular formula C19H28FeN2O+2 and a molecular weight of 356.29 g/mol.

Molecular Properties

Compound NameCID 11111053
PubChem CID11111053
Molecular FormulaC19H28FeN2O+2
Molecular Weight356.29 g/mol
Exact Mass356.15
IUPAC Name—
SMILESCC[C@@H](NN1CCC[C@H]1COC)[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C14H23N2O.C5H5.Fe/c1-3-14(12-7-4-5-8-12)15-16-10-6-9-13(16)11-17-2;1-2-4-5-3-1;/h4-5,7-8,13-15H,3,6,9-11H2,1-2H3;1-5H;/q;;+2/t13-,14+;;/m0../s1
InChIKeyGJAUYAJFUWDFOC-WICJZZOFSA-N
XLogP2.80
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.29
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze CID 11111053 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 CID 11111053?
The IUPAC name of CID 11111053 (CID 11111053) is not available.
What is the SMILES notation for CID 11111053?
The canonical SMILES for CID 11111053 is CC[C@@H](NN1CCC[C@H]1COC)[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 11111053?
The InChIKey is GJAUYAJFUWDFOC-WICJZZOFSA-N. The full InChI is InChI=1S/C14H23N2O.C5H5.Fe/c1-3-14(12-7-4-5-8-12)15-16-10-6-9-13(16)11-17-2;1-2-4-5-3-1;/h4-5,7-8,13-15H,3,6,9-11H2,1-2H3;1-5H;/q;;+2/t13-,14+;;/m0../s1.
What are the key properties of CID 11111053?
CID 11111053 has a molecular weight of 356.29 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11111053 is sourced from PubChem (CID 11111053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).