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

C26H36Cl2FeN3O2 — CID 18719201

IUPACbis[1-methoxy-2-(2,4,6-trimethylphenyl)iminopropyl]azanide;dichloroiron(1+)
SMILESCOC([N-]C(OC)/C(C)=N/c1c(C)cc(C)cc1C)/C(C)=N/c1c(C)cc(C)cc1C.Cl[Fe+]Cl
InChIInChI=1S/C26H36N3O2.2ClH.Fe/c1-15-11-17(3)23(18(4)12-15)27-21(7)25(30-9)29-26(31-10)22(8)28-24-19(5)13-16(2)14-20(24)6;;;/h11-14,25-26H,1-10H3;2*1H;/q-1;;;+3/p-2/b27-21+,28-22+;;;
InChIKeyYXQKKXDYUVTWQA-GBJOXJENSA-L
MW549.34 g/mol
LogP8.12
Rot. Bonds8

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

bis[1-methoxy-2-(2,4,6-trimethylphenyl)iminopropyl]azanide;dichloroiron(1+) (PubChem CID 18719201) has the molecular formula C26H36Cl2FeN3O2 and a molecular weight of 549.34 g/mol. Its IUPAC name is bis[1-methoxy-2-(2,4,6-trimethylphenyl)iminopropyl]azanide;dichloroiron(1+).

Molecular Properties

Compound Namebis[1-methoxy-2-(2,4,6-trimethylphenyl)iminopropyl]azanide;dichloroiron(1+)
PubChem CID18719201
Molecular FormulaC26H36Cl2FeN3O2
Molecular Weight549.34 g/mol
Exact Mass548.15
IUPAC Namebis[1-methoxy-2-(2,4,6-trimethylphenyl)iminopropyl]azanide;dichloroiron(1+)
SMILESCOC([N-]C(OC)/C(C)=N/c1c(C)cc(C)cc1C)/C(C)=N/c1c(C)cc(C)cc1C.Cl[Fe+]Cl
InChIInChI=1S/C26H36N3O2.2ClH.Fe/c1-15-11-17(3)23(18(4)12-15)27-21(7)25(30-9)29-26(31-10)22(8)28-24-19(5)13-16(2)14-20(24)6;;;/h11-14,25-26H,1-10H3;2*1H;/q-1;;;+3/p-2/b27-21+,28-22+;;;
InChIKeyYXQKKXDYUVTWQA-GBJOXJENSA-L
XLogP8.12
TPSA57.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.34
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

dichloroiron;methyl (1E)-2-(2,6-dimethylphenyl)imino-N-[2-(2,6-dimethylphenyl)imino-1-methoxyethyl]ethanimidate
CID 18718491
dichloroiron;methyl (1E)-2-(2,6-dimethylphenyl)imino-N-[2-(2,6-dimethylphenyl)imino-1-methoxypropyl]propanimidate
CID 18718493
dichloroiron;N-methyl-3-(2,4,6-trimethylphenyl)imino-N-[3-(2,4,6-trimethylphenyl)iminobutan-2-yl]butan-2-amine
CID 18718495
dichloroiron;2-N-(2,4,6-trimethylphenyl)-3-N-[3-(2,4,6-trimethylphenyl)iminobutan-2-yl]butane-2,3-diimine
CID 18718497
dichloroiron;N-methyl-2-(2,4,6-trimethylphenyl)imino-N-[2-(2,4,6-trimethylphenyl)iminopropyl]propan-1-amine
CID 18718501
dichloroiron;2-(2,4,6-trimethylphenyl)imino-N-[2-(2,4,6-trimethylphenyl)iminopropyl]propan-1-amine
CID 18718505
dichloroiron;methyl (1E)-N-[1-methoxy-2-(2,4,6-trimethylphenyl)iminoethyl]-2-(2,4,6-trimethylphenyl)iminoethanimidate
CID 18718513
dichloroiron;1-methoxy-N-[1-methoxy-2-(2,4,6-trimethylphenyl)iminoethyl]-2-(2,4,6-trimethylphenyl)iminoethanamine
CID 18718515
dichloroiron;1-methoxy-N-[1-methoxy-2-(2,4,6-trimethylphenyl)iminopropyl]-N-methyl-2-(2,4,6-trimethylphenyl)iminopropan-1-amine
CID 18718517
dichloroiron;methyl (1E)-N-[1-methoxy-2-(2,4,6-trimethylphenyl)iminopropyl]-2-(2,4,6-trimethylphenyl)iminopropanimidate
CID 18718519
dichloroiron;1-methoxy-N-[1-methoxy-2-(2,4,6-trimethylphenyl)iminopropyl]-2-(2,4,6-trimethylphenyl)iminopropan-1-amine
CID 18718521
dichloroiron;1-methoxy-N-[1-methoxy-2-(2,4,6-trimethylphenyl)iminoethyl]-N-methyl-2-(2,4,6-trimethylphenyl)iminoethanamine
CID 18718523

Frequently Asked Questions

What is the IUPAC name of bis[1-methoxy-2-(2,4,6-trimethylphenyl)iminopropyl]azanide;dichloroiron(1+)?
The IUPAC name of bis[1-methoxy-2-(2,4,6-trimethylphenyl)iminopropyl]azanide;dichloroiron(1+) (CID 18719201) is bis[1-methoxy-2-(2,4,6-trimethylphenyl)iminopropyl]azanide;dichloroiron(1+).
What is the SMILES notation for bis[1-methoxy-2-(2,4,6-trimethylphenyl)iminopropyl]azanide;dichloroiron(1+)?
The canonical SMILES for bis[1-methoxy-2-(2,4,6-trimethylphenyl)iminopropyl]azanide;dichloroiron(1+) is COC([N-]C(OC)/C(C)=N/c1c(C)cc(C)cc1C)/C(C)=N/c1c(C)cc(C)cc1C.Cl[Fe+]Cl.
What is the InChIKey of bis[1-methoxy-2-(2,4,6-trimethylphenyl)iminopropyl]azanide;dichloroiron(1+)?
The InChIKey is YXQKKXDYUVTWQA-GBJOXJENSA-L. The full InChI is InChI=1S/C26H36N3O2.2ClH.Fe/c1-15-11-17(3)23(18(4)12-15)27-21(7)25(30-9)29-26(31-10)22(8)28-24-19(5)13-16(2)14-20(24)6;;;/h11-14,25-26H,1-10H3;2*1H;/q-1;;;+3/p-2/b27-21+,28-22+;;;.
What are the key properties of bis[1-methoxy-2-(2,4,6-trimethylphenyl)iminopropyl]azanide;dichloroiron(1+)?
bis[1-methoxy-2-(2,4,6-trimethylphenyl)iminopropyl]azanide;dichloroiron(1+) has a molecular weight of 549.34 g/mol, XLogP of 8.12, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-methoxy-2-(2,4,6-trimethylphenyl)iminopropyl]azanide;dichloroiron(1+) is sourced from PubChem (CID 18719201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).