N-(2,6-diethyl-4-methylphenyl)-1-[6-[N-(2,6-diethyl-4-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron(3+);trichloride

C31H39Cl3FeN3 — CID 173243949

IUPACN-(2,6-diethyl-4-methylphenyl)-1-[6-[N-(2,6-diethyl-4-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron(3+);trichloride
SMILESCCc1cc(C)cc(CC)c1/N=C(\C)c1cccc(/C(C)=N/c2c(CC)cc(C)cc2CC)n1.[Cl-].[Cl-].[Cl-].[Fe+3]
InChIInChI=1S/C31H39N3.3ClH.Fe/c1-9-24-16-20(5)17-25(10-2)30(24)32-22(7)28-14-13-15-29(34-28)23(8)33-31-26(11-3)18-21(6)19-27(31)12-4;;;;/h13-19H,9-12H2,1-8H3;3*1H;/q;;;;+3/p-3/b32-22+,33-23+;;;;
InChIKeyVNLPKKQIUGUJES-RETMNXQMSA-K
MW615.88 g/mol
LogP-0.76
Rot. Bonds8

About N-(2,6-diethyl-4-methylphenyl)-1-[6-[N-(2,6-diethyl-4-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron(3+);trichloride

N-(2,6-diethyl-4-methylphenyl)-1-[6-[N-(2,6-diethyl-4-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron(3+);trichloride (PubChem CID 173243949) has the molecular formula C31H39Cl3FeN3 and a molecular weight of 615.88 g/mol. Its IUPAC name is N-(2,6-diethyl-4-methylphenyl)-1-[6-[N-(2,6-diethyl-4-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron(3+);trichloride.

Molecular Properties

Compound NameN-(2,6-diethyl-4-methylphenyl)-1-[6-[N-(2,6-diethyl-4-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron(3+);trichloride
PubChem CID173243949
Molecular FormulaC31H39Cl3FeN3
Molecular Weight615.88 g/mol
Exact Mass614.16
IUPAC NameN-(2,6-diethyl-4-methylphenyl)-1-[6-[N-(2,6-diethyl-4-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron(3+);trichloride
SMILESCCc1cc(C)cc(CC)c1/N=C(\C)c1cccc(/C(C)=N/c2c(CC)cc(C)cc2CC)n1.[Cl-].[Cl-].[Cl-].[Fe+3]
InChIInChI=1S/C31H39N3.3ClH.Fe/c1-9-24-16-20(5)17-25(10-2)30(24)32-22(7)28-14-13-15-29(34-28)23(8)33-31-26(11-3)18-21(6)19-27(31)12-4;;;;/h13-19H,9-12H2,1-8H3;3*1H;/q;;;;+3/p-3/b32-22+,33-23+;;;;
InChIKeyVNLPKKQIUGUJES-RETMNXQMSA-K
XLogP-0.76
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.88
LogP ≤ 5-0.76
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-(2,6-diethyl-4-methylphenyl)-1-[6-[N-(2,6-diethyl-4-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron(3+);trichloride?
The IUPAC name of N-(2,6-diethyl-4-methylphenyl)-1-[6-[N-(2,6-diethyl-4-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron(3+);trichloride (CID 173243949) is N-(2,6-diethyl-4-methylphenyl)-1-[6-[N-(2,6-diethyl-4-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron(3+);trichloride.
What is the SMILES notation for N-(2,6-diethyl-4-methylphenyl)-1-[6-[N-(2,6-diethyl-4-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron(3+);trichloride?
The canonical SMILES for N-(2,6-diethyl-4-methylphenyl)-1-[6-[N-(2,6-diethyl-4-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron(3+);trichloride is CCc1cc(C)cc(CC)c1/N=C(\C)c1cccc(/C(C)=N/c2c(CC)cc(C)cc2CC)n1.[Cl-].[Cl-].[Cl-].[Fe+3].
What is the InChIKey of N-(2,6-diethyl-4-methylphenyl)-1-[6-[N-(2,6-diethyl-4-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron(3+);trichloride?
The InChIKey is VNLPKKQIUGUJES-RETMNXQMSA-K. The full InChI is InChI=1S/C31H39N3.3ClH.Fe/c1-9-24-16-20(5)17-25(10-2)30(24)32-22(7)28-14-13-15-29(34-28)23(8)33-31-26(11-3)18-21(6)19-27(31)12-4;;;;/h13-19H,9-12H2,1-8H3;3*1H;/q;;;;+3/p-3/b32-22+,33-23+;;;;.
What are the key properties of N-(2,6-diethyl-4-methylphenyl)-1-[6-[N-(2,6-diethyl-4-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron(3+);trichloride?
N-(2,6-diethyl-4-methylphenyl)-1-[6-[N-(2,6-diethyl-4-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron(3+);trichloride has a molecular weight of 615.88 g/mol, XLogP of -0.76, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-diethyl-4-methylphenyl)-1-[6-[N-(2,6-diethyl-4-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron(3+);trichloride is sourced from PubChem (CID 173243949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).