CID 134884229

C18H26FeN2O — CID 134884229

IUPAC—
SMILESCOC[C@@H]1CCCN1N[C@H](C)[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe]
InChIInChI=1S/C13H21N2O.C5H5.Fe/c1-11(12-6-3-4-7-12)14-15-9-5-8-13(15)10-16-2;1-2-4-5-3-1;/h3-4,6-7,11,13-14H,5,8-10H2,1-2H3;1-5H;/t11-,13+;;/m1../s1
InChIKeyWLXQMRQWCNIYRE-FZIZHOOBSA-N
MW342.26 g/mol
LogP2.41
Rot. Bonds5

About CID 134884229

CID 134884229 (PubChem CID 134884229) has the molecular formula C18H26FeN2O and a molecular weight of 342.26 g/mol.

Molecular Properties

Compound NameCID 134884229
PubChem CID134884229
Molecular FormulaC18H26FeN2O
Molecular Weight342.26 g/mol
Exact Mass342.14
IUPAC Name—
SMILESCOC[C@@H]1CCCN1N[C@H](C)[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe]
InChIInChI=1S/C13H21N2O.C5H5.Fe/c1-11(12-6-3-4-7-12)14-15-9-5-8-13(15)10-16-2;1-2-4-5-3-1;/h3-4,6-7,11,13-14H,5,8-10H2,1-2H3;1-5H;/t11-,13+;;/m1../s1
InChIKeyWLXQMRQWCNIYRE-FZIZHOOBSA-N
XLogP2.41
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 134884229?
The IUPAC name of CID 134884229 (CID 134884229) is not available.
What is the SMILES notation for CID 134884229?
The canonical SMILES for CID 134884229 is COC[C@@H]1CCCN1N[C@H](C)[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe].
What is the InChIKey of CID 134884229?
The InChIKey is WLXQMRQWCNIYRE-FZIZHOOBSA-N. The full InChI is InChI=1S/C13H21N2O.C5H5.Fe/c1-11(12-6-3-4-7-12)14-15-9-5-8-13(15)10-16-2;1-2-4-5-3-1;/h3-4,6-7,11,13-14H,5,8-10H2,1-2H3;1-5H;/t11-,13+;;/m1../s1.
What are the key properties of CID 134884229?
CID 134884229 has a molecular weight of 342.26 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134884229 is sourced from PubChem (CID 134884229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).