N-benzyl-1-[5-(N-benzyl-C-methylcarbonimidoyl)thiophen-2-yl]ethanimine;dichloroiron

C22H22Cl2FeN2S — CID 22968143

IUPACN-benzyl-1-[5-(N-benzyl-C-methylcarbonimidoyl)thiophen-2-yl]ethanimine;dichloroiron
SMILESC/C(=N\Cc1ccccc1)c1ccc(/C(C)=N/Cc2ccccc2)s1.Cl[Fe]Cl
InChIInChI=1S/C22H22N2S.2ClH.Fe/c1-17(23-15-19-9-5-3-6-10-19)21-13-14-22(25-21)18(2)24-16-20-11-7-4-8-12-20;;;/h3-14H,15-16H2,1-2H3;2*1H;/q;;;+2/p-2/b23-17+,24-18+;;;
InChIKeyUORRCVVSXAKKPB-WACBHLOPSA-L
MW473.25 g/mol
LogP7.14
Rot. Bonds6

About N-benzyl-1-[5-(N-benzyl-C-methylcarbonimidoyl)thiophen-2-yl]ethanimine;dichloroiron

N-benzyl-1-[5-(N-benzyl-C-methylcarbonimidoyl)thiophen-2-yl]ethanimine;dichloroiron (PubChem CID 22968143) has the molecular formula C22H22Cl2FeN2S and a molecular weight of 473.25 g/mol. Its IUPAC name is N-benzyl-1-[5-(N-benzyl-C-methylcarbonimidoyl)thiophen-2-yl]ethanimine;dichloroiron.

Molecular Properties

Compound NameN-benzyl-1-[5-(N-benzyl-C-methylcarbonimidoyl)thiophen-2-yl]ethanimine;dichloroiron
PubChem CID22968143
Molecular FormulaC22H22Cl2FeN2S
Molecular Weight473.25 g/mol
Exact Mass472.02
IUPAC NameN-benzyl-1-[5-(N-benzyl-C-methylcarbonimidoyl)thiophen-2-yl]ethanimine;dichloroiron
SMILESC/C(=N\Cc1ccccc1)c1ccc(/C(C)=N/Cc2ccccc2)s1.Cl[Fe]Cl
InChIInChI=1S/C22H22N2S.2ClH.Fe/c1-17(23-15-19-9-5-3-6-10-19)21-13-14-22(25-21)18(2)24-16-20-11-7-4-8-12-20;;;/h3-14H,15-16H2,1-2H3;2*1H;/q;;;+2/p-2/b23-17+,24-18+;;;
InChIKeyUORRCVVSXAKKPB-WACBHLOPSA-L
XLogP7.14
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.25
LogP ≤ 57.14
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 N-benzyl-1-[5-(N-benzyl-C-methylcarbonimidoyl)thiophen-2-yl]ethanimine;dichloroiron?
The IUPAC name of N-benzyl-1-[5-(N-benzyl-C-methylcarbonimidoyl)thiophen-2-yl]ethanimine;dichloroiron (CID 22968143) is N-benzyl-1-[5-(N-benzyl-C-methylcarbonimidoyl)thiophen-2-yl]ethanimine;dichloroiron.
What is the SMILES notation for N-benzyl-1-[5-(N-benzyl-C-methylcarbonimidoyl)thiophen-2-yl]ethanimine;dichloroiron?
The canonical SMILES for N-benzyl-1-[5-(N-benzyl-C-methylcarbonimidoyl)thiophen-2-yl]ethanimine;dichloroiron is C/C(=N\Cc1ccccc1)c1ccc(/C(C)=N/Cc2ccccc2)s1.Cl[Fe]Cl.
What is the InChIKey of N-benzyl-1-[5-(N-benzyl-C-methylcarbonimidoyl)thiophen-2-yl]ethanimine;dichloroiron?
The InChIKey is UORRCVVSXAKKPB-WACBHLOPSA-L. The full InChI is InChI=1S/C22H22N2S.2ClH.Fe/c1-17(23-15-19-9-5-3-6-10-19)21-13-14-22(25-21)18(2)24-16-20-11-7-4-8-12-20;;;/h3-14H,15-16H2,1-2H3;2*1H;/q;;;+2/p-2/b23-17+,24-18+;;;.
What are the key properties of N-benzyl-1-[5-(N-benzyl-C-methylcarbonimidoyl)thiophen-2-yl]ethanimine;dichloroiron?
N-benzyl-1-[5-(N-benzyl-C-methylcarbonimidoyl)thiophen-2-yl]ethanimine;dichloroiron has a molecular weight of 473.25 g/mol, XLogP of 7.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[5-(N-benzyl-C-methylcarbonimidoyl)thiophen-2-yl]ethanimine;dichloroiron is sourced from PubChem (CID 22968143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).