CID 46222276

C20H21FeNO+2 — CID 46222276

IUPAC—
SMILESC[C@H](/N=C/[C]1[CH][CH][CH][CH]1)[C@H](O)c1ccccc1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C15H16NO.C5H5.Fe/c1-12(16-11-13-7-5-6-8-13)15(17)14-9-3-2-4-10-14;1-2-4-5-3-1;/h2-12,15,17H,1H3;1-5H;/q;;+2/b16-11+;;/t12-,15-;;/m0../s1
InChIKeyMYWDUBRSAKKBAC-WUWVVCEXSA-N
MW347.24 g/mol
LogP3.60
Rot. Bonds4

About CID 46222276

CID 46222276 (PubChem CID 46222276) has the molecular formula C20H21FeNO+2 and a molecular weight of 347.24 g/mol.

Molecular Properties

Compound NameCID 46222276
PubChem CID46222276
Molecular FormulaC20H21FeNO+2
Molecular Weight347.24 g/mol
Exact Mass347.10
IUPAC Name—
SMILESC[C@H](/N=C/[C]1[CH][CH][CH][CH]1)[C@H](O)c1ccccc1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C15H16NO.C5H5.Fe/c1-12(16-11-13-7-5-6-8-13)15(17)14-9-3-2-4-10-14;1-2-4-5-3-1;/h2-12,15,17H,1H3;1-5H;/q;;+2/b16-11+;;/t12-,15-;;/m0../s1
InChIKeyMYWDUBRSAKKBAC-WUWVVCEXSA-N
XLogP3.60
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.24
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 10914573
(1R,2R)-2-[(4-methylphenyl)methylideneamino]-1-phenylpropan-1-ol
CID 101116812
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CID 11290967
2-[(1-hydroxy-1-phenylpropan-2-yl)iminomethyl]-4-methylphenol
CID 136861223
2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]iminomethyl]-6-methoxyphenol
CID 136861229
2-[(1-hydroxy-1-phenylpropan-2-yl)iminomethyl]-4-methoxyphenol
CID 136861221
(1R)-2-azido-1-phenylpropan-1-ol
CID 89372094
1,2-diphenylethane-1,2-diol
CID 159073808
[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium
CID 7059595
1-[4-(1,2-dihydroxy-2-phenylethyl)phenyl]-2-phenylethane-1,2-diol
CID 14066931
(1S,2R)-2-amino-1-phenylpropan-1-ol
CID 26934
(2S)-2-chloro-1-phenylpropan-1-ol
CID 146730708

Frequently Asked Questions

What is the IUPAC name of CID 46222276?
The IUPAC name of CID 46222276 (CID 46222276) is not available.
What is the SMILES notation for CID 46222276?
The canonical SMILES for CID 46222276 is C[C@H](/N=C/[C]1[CH][CH][CH][CH]1)[C@H](O)c1ccccc1.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 46222276?
The InChIKey is MYWDUBRSAKKBAC-WUWVVCEXSA-N. The full InChI is InChI=1S/C15H16NO.C5H5.Fe/c1-12(16-11-13-7-5-6-8-13)15(17)14-9-3-2-4-10-14;1-2-4-5-3-1;/h2-12,15,17H,1H3;1-5H;/q;;+2/b16-11+;;/t12-,15-;;/m0../s1.
What are the key properties of CID 46222276?
CID 46222276 has a molecular weight of 347.24 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 46222276 is sourced from PubChem (CID 46222276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).