CID 11069030

C21H32FeN2O+2 — CID 11069030

IUPAC—
SMILESCOC[C@@H]1CCCN1N[C@@H]([C]1[CH][CH][CH][CH]1)C(C)(C)C.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C16H27N2O.C5H5.Fe/c1-16(2,3)15(13-8-5-6-9-13)17-18-11-7-10-14(18)12-19-4;1-2-4-5-3-1;/h5-6,8-9,14-15,17H,7,10-12H2,1-4H3;1-5H;/q;;+2/t14-,15-;;/m0../s1
InChIKeyXEDFSPFCVVGPBT-WVFPUEBHSA-N
MW384.34 g/mol
LogP3.44
Rot. Bonds5

About CID 11069030

CID 11069030 (PubChem CID 11069030) has the molecular formula C21H32FeN2O+2 and a molecular weight of 384.34 g/mol.

Molecular Properties

Compound NameCID 11069030
PubChem CID11069030
Molecular FormulaC21H32FeN2O+2
Molecular Weight384.34 g/mol
Exact Mass384.19
IUPAC Name—
SMILESCOC[C@@H]1CCCN1N[C@@H]([C]1[CH][CH][CH][CH]1)C(C)(C)C.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C16H27N2O.C5H5.Fe/c1-16(2,3)15(13-8-5-6-9-13)17-18-11-7-10-14(18)12-19-4;1-2-4-5-3-1;/h5-6,8-9,14-15,17H,7,10-12H2,1-4H3;1-5H;/q;;+2/t14-,15-;;/m0../s1
InChIKeyXEDFSPFCVVGPBT-WVFPUEBHSA-N
XLogP3.44
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.34
LogP ≤ 53.44
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 11069030?
The IUPAC name of CID 11069030 (CID 11069030) is not available.
What is the SMILES notation for CID 11069030?
The canonical SMILES for CID 11069030 is COC[C@@H]1CCCN1N[C@@H]([C]1[CH][CH][CH][CH]1)C(C)(C)C.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 11069030?
The InChIKey is XEDFSPFCVVGPBT-WVFPUEBHSA-N. The full InChI is InChI=1S/C16H27N2O.C5H5.Fe/c1-16(2,3)15(13-8-5-6-9-13)17-18-11-7-10-14(18)12-19-4;1-2-4-5-3-1;/h5-6,8-9,14-15,17H,7,10-12H2,1-4H3;1-5H;/q;;+2/t14-,15-;;/m0../s1.
What are the key properties of CID 11069030?
CID 11069030 has a molecular weight of 384.34 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11069030 is sourced from PubChem (CID 11069030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).