CID 134875126

C24H34FeN2O — CID 134875126

IUPAC—
SMILESCOC[C@@H]1CCCN1/N=C(/[C]1[CH][CH][CH][C]1C)C1CCCCC1.[CH]1[CH][CH][CH][CH]1.[Fe]
InChIInChI=1S/C19H29N2O.C5H5.Fe/c1-15-8-6-12-18(15)19(16-9-4-3-5-10-16)20-21-13-7-11-17(21)14-22-2;1-2-4-5-3-1;/h6,8,12,16-17H,3-5,7,9-11,13-14H2,1-2H3;1-5H;/b20-19+;;/t17-;;/m0../s1
InChIKeyVTZRPPWVHZIIKA-UYZMSATPSA-N
MW422.39 g/mol
LogP4.85
Rot. Bonds5

About CID 134875126

CID 134875126 (PubChem CID 134875126) has the molecular formula C24H34FeN2O and a molecular weight of 422.39 g/mol.

Molecular Properties

Compound NameCID 134875126
PubChem CID134875126
Molecular FormulaC24H34FeN2O
Molecular Weight422.39 g/mol
Exact Mass422.20
IUPAC Name—
SMILESCOC[C@@H]1CCCN1/N=C(/[C]1[CH][CH][CH][C]1C)C1CCCCC1.[CH]1[CH][CH][CH][CH]1.[Fe]
InChIInChI=1S/C19H29N2O.C5H5.Fe/c1-15-8-6-12-18(15)19(16-9-4-3-5-10-16)20-21-13-7-11-17(21)14-22-2;1-2-4-5-3-1;/h6,8,12,16-17H,3-5,7,9-11,13-14H2,1-2H3;1-5H;/b20-19+;;/t17-;;/m0../s1
InChIKeyVTZRPPWVHZIIKA-UYZMSATPSA-N
XLogP4.85
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.39
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 134875126?
The IUPAC name of CID 134875126 (CID 134875126) is not available.
What is the SMILES notation for CID 134875126?
The canonical SMILES for CID 134875126 is COC[C@@H]1CCCN1/N=C(/[C]1[CH][CH][CH][C]1C)C1CCCCC1.[CH]1[CH][CH][CH][CH]1.[Fe].
What is the InChIKey of CID 134875126?
The InChIKey is VTZRPPWVHZIIKA-UYZMSATPSA-N. The full InChI is InChI=1S/C19H29N2O.C5H5.Fe/c1-15-8-6-12-18(15)19(16-9-4-3-5-10-16)20-21-13-7-11-17(21)14-22-2;1-2-4-5-3-1;/h6,8,12,16-17H,3-5,7,9-11,13-14H2,1-2H3;1-5H;/b20-19+;;/t17-;;/m0../s1.
What are the key properties of CID 134875126?
CID 134875126 has a molecular weight of 422.39 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134875126 is sourced from PubChem (CID 134875126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).