CID 11101296

C22H30FeN2O+2 — CID 11101296

IUPAC—
SMILESCC(C)[C@H]1COC([C]2[CH][CH][CH][C]2CN2CCCCC2)=N1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C17H25N2O.C5H5.Fe/c1-13(2)16-12-20-17(18-16)15-8-6-7-14(15)11-19-9-4-3-5-10-19;1-2-4-5-3-1;/h6-8,13,16H,3-5,9-12H2,1-2H3;1-5H;/q;;+2/t16-;;/m1../s1
InChIKeyMZVGOFGRFQLKBZ-GGMCWBHBSA-N
MW394.34 g/mol
LogP3.72
Rot. Bonds4

About CID 11101296

CID 11101296 (PubChem CID 11101296) has the molecular formula C22H30FeN2O+2 and a molecular weight of 394.34 g/mol.

Molecular Properties

Compound NameCID 11101296
PubChem CID11101296
Molecular FormulaC22H30FeN2O+2
Molecular Weight394.34 g/mol
Exact Mass394.17
IUPAC Name—
SMILESCC(C)[C@H]1COC([C]2[CH][CH][CH][C]2CN2CCCCC2)=N1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C17H25N2O.C5H5.Fe/c1-13(2)16-12-20-17(18-16)15-8-6-7-14(15)11-19-9-4-3-5-10-19;1-2-4-5-3-1;/h6-8,13,16H,3-5,9-12H2,1-2H3;1-5H;/q;;+2/t16-;;/m1../s1
InChIKeyMZVGOFGRFQLKBZ-GGMCWBHBSA-N
XLogP3.72
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.34
LogP ≤ 53.72
H-Bond Donors ≤ 50
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 11101296?
The IUPAC name of CID 11101296 (CID 11101296) is not available.
What is the SMILES notation for CID 11101296?
The canonical SMILES for CID 11101296 is CC(C)[C@H]1COC([C]2[CH][CH][CH][C]2CN2CCCCC2)=N1.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 11101296?
The InChIKey is MZVGOFGRFQLKBZ-GGMCWBHBSA-N. The full InChI is InChI=1S/C17H25N2O.C5H5.Fe/c1-13(2)16-12-20-17(18-16)15-8-6-7-14(15)11-19-9-4-3-5-10-19;1-2-4-5-3-1;/h6-8,13,16H,3-5,9-12H2,1-2H3;1-5H;/q;;+2/t16-;;/m1../s1.
What are the key properties of CID 11101296?
CID 11101296 has a molecular weight of 394.34 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11101296 is sourced from PubChem (CID 11101296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).