bis[2-(2,4,6-trimethylphenyl)iminoethyl]azanide;dichloroiron(1+)

C22H28Cl2FeN3 — CID 18719207

IUPACbis[2-(2,4,6-trimethylphenyl)iminoethyl]azanide;dichloroiron(1+)
SMILESCc1cc(C)c(/N=C/C[N-]C/C=N/c2c(C)cc(C)cc2C)c(C)c1.Cl[Fe+]Cl
InChIInChI=1S/C22H28N3.2ClH.Fe/c1-15-11-17(3)21(18(4)12-15)24-9-7-23-8-10-25-22-19(5)13-16(2)14-20(22)6;;;/h9-14H,7-8H2,1-6H3;2*1H;/q-1;;;+3/p-2/b24-9+,25-10+;;;
InChIKeySACUBXKJAGCRTR-AYRDHOQPSA-L
MW461.24 g/mol
LogP7.39
Rot. Bonds6

About bis[2-(2,4,6-trimethylphenyl)iminoethyl]azanide;dichloroiron(1+)

bis[2-(2,4,6-trimethylphenyl)iminoethyl]azanide;dichloroiron(1+) (PubChem CID 18719207) has the molecular formula C22H28Cl2FeN3 and a molecular weight of 461.24 g/mol. Its IUPAC name is bis[2-(2,4,6-trimethylphenyl)iminoethyl]azanide;dichloroiron(1+).

Molecular Properties

Compound Namebis[2-(2,4,6-trimethylphenyl)iminoethyl]azanide;dichloroiron(1+)
PubChem CID18719207
Molecular FormulaC22H28Cl2FeN3
Molecular Weight461.24 g/mol
Exact Mass460.10
IUPAC Namebis[2-(2,4,6-trimethylphenyl)iminoethyl]azanide;dichloroiron(1+)
SMILESCc1cc(C)c(/N=C/C[N-]C/C=N/c2c(C)cc(C)cc2C)c(C)c1.Cl[Fe+]Cl
InChIInChI=1S/C22H28N3.2ClH.Fe/c1-15-11-17(3)21(18(4)12-15)24-9-7-23-8-10-25-22-19(5)13-16(2)14-20(22)6;;;/h9-14H,7-8H2,1-6H3;2*1H;/q-1;;;+3/p-2/b24-9+,25-10+;;;
InChIKeySACUBXKJAGCRTR-AYRDHOQPSA-L
XLogP7.39
TPSA38.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.24
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 bis[2-(2,4,6-trimethylphenyl)iminoethyl]azanide;dichloroiron(1+)?
The IUPAC name of bis[2-(2,4,6-trimethylphenyl)iminoethyl]azanide;dichloroiron(1+) (CID 18719207) is bis[2-(2,4,6-trimethylphenyl)iminoethyl]azanide;dichloroiron(1+).
What is the SMILES notation for bis[2-(2,4,6-trimethylphenyl)iminoethyl]azanide;dichloroiron(1+)?
The canonical SMILES for bis[2-(2,4,6-trimethylphenyl)iminoethyl]azanide;dichloroiron(1+) is Cc1cc(C)c(/N=C/C[N-]C/C=N/c2c(C)cc(C)cc2C)c(C)c1.Cl[Fe+]Cl.
What is the InChIKey of bis[2-(2,4,6-trimethylphenyl)iminoethyl]azanide;dichloroiron(1+)?
The InChIKey is SACUBXKJAGCRTR-AYRDHOQPSA-L. The full InChI is InChI=1S/C22H28N3.2ClH.Fe/c1-15-11-17(3)21(18(4)12-15)24-9-7-23-8-10-25-22-19(5)13-16(2)14-20(22)6;;;/h9-14H,7-8H2,1-6H3;2*1H;/q-1;;;+3/p-2/b24-9+,25-10+;;;.
What are the key properties of bis[2-(2,4,6-trimethylphenyl)iminoethyl]azanide;dichloroiron(1+)?
bis[2-(2,4,6-trimethylphenyl)iminoethyl]azanide;dichloroiron(1+) has a molecular weight of 461.24 g/mol, XLogP of 7.39, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(2,4,6-trimethylphenyl)iminoethyl]azanide;dichloroiron(1+) is sourced from PubChem (CID 18719207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).