CID 10622326

C24H22FeN2O2+2 — CID 10622326

IUPAC—
SMILESCN(C)c1ccc([C]2[CH][CH][CH][C]2c2ccc([N+](=O)[O-])cc2)cc1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C19H17N2O2.C5H5.Fe/c1-20(2)16-10-6-14(7-11-16)18-4-3-5-19(18)15-8-12-17(13-9-15)21(22)23;1-2-4-5-3-1;/h3-13H,1-2H3;1-5H;/q;;+2
InChIKeyMMZURBRDTGPQNI-UHFFFAOYSA-N
MW426.30 g/mol
LogP4.85
Rot. Bonds4

About CID 10622326

CID 10622326 (PubChem CID 10622326) has the molecular formula C24H22FeN2O2+2 and a molecular weight of 426.30 g/mol.

Molecular Properties

Compound NameCID 10622326
PubChem CID10622326
Molecular FormulaC24H22FeN2O2+2
Molecular Weight426.30 g/mol
Exact Mass426.10
IUPAC Name—
SMILESCN(C)c1ccc([C]2[CH][CH][CH][C]2c2ccc([N+](=O)[O-])cc2)cc1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C19H17N2O2.C5H5.Fe/c1-20(2)16-10-6-14(7-11-16)18-4-3-5-19(18)15-8-12-17(13-9-15)21(22)23;1-2-4-5-3-1;/h3-13H,1-2H3;1-5H;/q;;+2
InChIKeyMMZURBRDTGPQNI-UHFFFAOYSA-N
XLogP4.85
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.30
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[6-[4-(dimethylamino)phenyl]-4-(4-nitrophenyl)-2-pyridinyl]-N,N-dimethylaniline
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4-[6-[4-(dimethylamino)phenyl]-1,4-bis(4-nitrophenyl)-1,2,4,5-tetrazin-3-yl]-N,N-dimethylaniline
CID 622677
N,N-dimethyl-4-[5-(4-nitrophenyl)-1H-pyrazol-3-yl]aniline
CID 3809870
N,N-dimethyl-4-(4-nitrophenyl)aniline;4-(4-nitrophenyl)benzenethiol;1-(4-nitrophenyl)-4-(trifluoromethyl)benzene
CID 161048800
N,N-dimethyl-4-[4-methyl-5-(4-nitrophenyl)-1,3-thiazol-2-yl]aniline
CID 13443930
N,N-dimethyl-4-[2-[3-[2-(4-nitrophenyl)ethynyl]cyclobuta-1,3-dien-1-yl]ethynyl]aniline
CID 102104003
N,N-dimethyl-4-[(2R,5R)-5-(4-nitrophenyl)-1,3-oxazolidin-2-yl]aniline
CID 794908
N,N-diethyl-4-(4-nitrophenyl)aniline
CID 21449597
4-[(E)-3,4-diethynyl-6-(4-nitrophenyl)hex-3-en-1,5-diynyl]-N,N-dimethylaniline
CID 101353728
N-methyl-4-nitro-N-phenylaniline
CID 11287619
N,N-dimethyl-4-(6-nitro-1H-indazol-3-yl)aniline
CID 10286156
4-(2,4-dinitrophenyl)sulfonyl-N,N-dimethylaniline
CID 4661592

Frequently Asked Questions

What is the IUPAC name of CID 10622326?
The IUPAC name of CID 10622326 (CID 10622326) is not available.
What is the SMILES notation for CID 10622326?
The canonical SMILES for CID 10622326 is CN(C)c1ccc([C]2[CH][CH][CH][C]2c2ccc([N+](=O)[O-])cc2)cc1.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 10622326?
The InChIKey is MMZURBRDTGPQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N2O2.C5H5.Fe/c1-20(2)16-10-6-14(7-11-16)18-4-3-5-19(18)15-8-12-17(13-9-15)21(22)23;1-2-4-5-3-1;/h3-13H,1-2H3;1-5H;/q;;+2.
What are the key properties of CID 10622326?
CID 10622326 has a molecular weight of 426.30 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10622326 is sourced from PubChem (CID 10622326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).