iron(3+);2-pyridin-3-yl-N-(2,4,6-trimethylphenyl)ethanimine;N-(2,4,6-trimethylphenyl)ethanimine;dichloride

C27H32Cl2FeN3 — CID 173275760

IUPACiron(3+);2-pyridin-3-yl-N-(2,4,6-trimethylphenyl)ethanimine;N-(2,4,6-trimethylphenyl)ethanimine;dichloride
SMILESCc1cc(C)c(/N=C/Cc2cccnc2)c(C)c1.[CH2-]/C=N/c1c(C)cc(C)cc1C.[Cl-].[Cl-].[Fe+3]
InChIInChI=1S/C16H18N2.C11H14N.2ClH.Fe/c1-12-9-13(2)16(14(3)10-12)18-8-6-15-5-4-7-17-11-15;1-5-12-11-9(3)6-8(2)7-10(11)4;;;/h4-5,7-11H,6H2,1-3H3;5-7H,1H2,2-4H3;2*1H;/q;-1;;;+3/p-2/b18-8+;12-5+;;;
InChIKeyCXPHBLYILMRMIN-XHQLCGDHSA-L
MW525.33 g/mol
LogP1.11
Rot. Bonds4

About iron(3+);2-pyridin-3-yl-N-(2,4,6-trimethylphenyl)ethanimine;N-(2,4,6-trimethylphenyl)ethanimine;dichloride

iron(3+);2-pyridin-3-yl-N-(2,4,6-trimethylphenyl)ethanimine;N-(2,4,6-trimethylphenyl)ethanimine;dichloride (PubChem CID 173275760) has the molecular formula C27H32Cl2FeN3 and a molecular weight of 525.33 g/mol. Its IUPAC name is iron(3+);2-pyridin-3-yl-N-(2,4,6-trimethylphenyl)ethanimine;N-(2,4,6-trimethylphenyl)ethanimine;dichloride.

Molecular Properties

Compound Nameiron(3+);2-pyridin-3-yl-N-(2,4,6-trimethylphenyl)ethanimine;N-(2,4,6-trimethylphenyl)ethanimine;dichloride
PubChem CID173275760
Molecular FormulaC27H32Cl2FeN3
Molecular Weight525.33 g/mol
Exact Mass524.13
IUPAC Nameiron(3+);2-pyridin-3-yl-N-(2,4,6-trimethylphenyl)ethanimine;N-(2,4,6-trimethylphenyl)ethanimine;dichloride
SMILESCc1cc(C)c(/N=C/Cc2cccnc2)c(C)c1.[CH2-]/C=N/c1c(C)cc(C)cc1C.[Cl-].[Cl-].[Fe+3]
InChIInChI=1S/C16H18N2.C11H14N.2ClH.Fe/c1-12-9-13(2)16(14(3)10-12)18-8-6-15-5-4-7-17-11-15;1-5-12-11-9(3)6-8(2)7-10(11)4;;;/h4-5,7-11H,6H2,1-3H3;5-7H,1H2,2-4H3;2*1H;/q;-1;;;+3/p-2/b18-8+;12-5+;;;
InChIKeyCXPHBLYILMRMIN-XHQLCGDHSA-L
XLogP1.11
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.33
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2,6-di(propan-2-yl)phenyl]ethanimine;N-[2,6-di(propan-2-yl)phenyl]-2-pyridin-3-ylethanimine;iron;dihydrochloride
CID 173063551
2-pyridin-3-yl-N-(2,4,6-trimethylphenyl)acetamide
CID 110697139
N-[2,6-di(propan-2-yl)phenyl]propan-1-imine;N-[2,6-di(propan-2-yl)phenyl]-3-pyridin-3-ylpropan-1-imine;iron(3+);dichloride
CID 173270824
4-pyridin-3-yl-1-(2,4,6-trimethylphenyl)butan-2-amine
CID 105121222
[(E)-2-pyridin-3-ylethylideneamino]thiourea
CID 91937877
N-methyl-2-(2,4,6-trimethylphenyl)imino-N-[2-(2,4,6-trimethylphenyl)iminoethyl]ethanamine
CID 18718526
3-methyl-5-(pyridin-3-ylmethyl)aniline
CID 107579669
3-ethylpyridine
CID 10823
1-(2,4-dimethylphenyl)-2-pyridin-3-ylethanamine
CID 62802997
3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzaldehyde
CID 16770145
3-(2,5-dimethyl-4-pyridin-3-ylphenyl)pyridine
CID 155748097
3-(pyridin-3-ylmethyl)pyridine
CID 14762640

Frequently Asked Questions

What is the IUPAC name of iron(3+);2-pyridin-3-yl-N-(2,4,6-trimethylphenyl)ethanimine;N-(2,4,6-trimethylphenyl)ethanimine;dichloride?
The IUPAC name of iron(3+);2-pyridin-3-yl-N-(2,4,6-trimethylphenyl)ethanimine;N-(2,4,6-trimethylphenyl)ethanimine;dichloride (CID 173275760) is iron(3+);2-pyridin-3-yl-N-(2,4,6-trimethylphenyl)ethanimine;N-(2,4,6-trimethylphenyl)ethanimine;dichloride.
What is the SMILES notation for iron(3+);2-pyridin-3-yl-N-(2,4,6-trimethylphenyl)ethanimine;N-(2,4,6-trimethylphenyl)ethanimine;dichloride?
The canonical SMILES for iron(3+);2-pyridin-3-yl-N-(2,4,6-trimethylphenyl)ethanimine;N-(2,4,6-trimethylphenyl)ethanimine;dichloride is Cc1cc(C)c(/N=C/Cc2cccnc2)c(C)c1.[CH2-]/C=N/c1c(C)cc(C)cc1C.[Cl-].[Cl-].[Fe+3].
What is the InChIKey of iron(3+);2-pyridin-3-yl-N-(2,4,6-trimethylphenyl)ethanimine;N-(2,4,6-trimethylphenyl)ethanimine;dichloride?
The InChIKey is CXPHBLYILMRMIN-XHQLCGDHSA-L. The full InChI is InChI=1S/C16H18N2.C11H14N.2ClH.Fe/c1-12-9-13(2)16(14(3)10-12)18-8-6-15-5-4-7-17-11-15;1-5-12-11-9(3)6-8(2)7-10(11)4;;;/h4-5,7-11H,6H2,1-3H3;5-7H,1H2,2-4H3;2*1H;/q;-1;;;+3/p-2/b18-8+;12-5+;;;.
What are the key properties of iron(3+);2-pyridin-3-yl-N-(2,4,6-trimethylphenyl)ethanimine;N-(2,4,6-trimethylphenyl)ethanimine;dichloride?
iron(3+);2-pyridin-3-yl-N-(2,4,6-trimethylphenyl)ethanimine;N-(2,4,6-trimethylphenyl)ethanimine;dichloride has a molecular weight of 525.33 g/mol, XLogP of 1.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iron(3+);2-pyridin-3-yl-N-(2,4,6-trimethylphenyl)ethanimine;N-(2,4,6-trimethylphenyl)ethanimine;dichloride is sourced from PubChem (CID 173275760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).