1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;iron(2+);bis(methanidyl(trimethyl)-λ4-sulfane)

C34H50ClFeN3S2 — CID 157029121

IUPAC1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;iron(2+);bis(methanidyl(trimethyl)-λ4-sulfane)
SMILESC/C(=N\c1c(C)cc(C)cc1C)c1cccc(/C(C)=N/c2c(C)cc(C)cc2Cl)n1.[CH2-]S(C)(C)C.[CH2-]S(C)(C)C.[Fe+2]
InChIInChI=1S/C26H28ClN3.2C4H11S.Fe/c1-15-11-17(3)25(18(4)12-15)28-20(6)23-9-8-10-24(30-23)21(7)29-26-19(5)13-16(2)14-22(26)27;2*1-5(2,3)4;/h8-14H,1-7H3;2*1H2,2-4H3;/q;2*-1;+2/b28-20+,29-21+;;;
InChIKeyZHOOFSMKFPBJNI-SZARAPANSA-N
MW656.23 g/mol
LogP10.50
Rot. Bonds4

About 1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;iron(2+);bis(methanidyl(trimethyl)-λ4-sulfane)

1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;iron(2+);bis(methanidyl(trimethyl)-λ4-sulfane) (PubChem CID 157029121) has the molecular formula C34H50ClFeN3S2 and a molecular weight of 656.23 g/mol. Its IUPAC name is 1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;iron(2+);bis(methanidyl(trimethyl)-λ4-sulfane).

Molecular Properties

Compound Name1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;iron(2+);bis(methanidyl(trimethyl)-λ4-sulfane)
PubChem CID157029121
Molecular FormulaC34H50ClFeN3S2
Molecular Weight656.23 g/mol
Exact Mass655.25
IUPAC Name1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;iron(2+);bis(methanidyl(trimethyl)-λ4-sulfane)
SMILESC/C(=N\c1c(C)cc(C)cc1C)c1cccc(/C(C)=N/c2c(C)cc(C)cc2Cl)n1.[CH2-]S(C)(C)C.[CH2-]S(C)(C)C.[Fe+2]
InChIInChI=1S/C26H28ClN3.2C4H11S.Fe/c1-15-11-17(3)25(18(4)12-15)28-20(6)23-9-8-10-24(30-23)21(7)29-26-19(5)13-16(2)14-22(26)27;2*1-5(2,3)4;/h8-14H,1-7H3;2*1H2,2-4H3;/q;2*-1;+2/b28-20+,29-21+;;;
InChIKeyZHOOFSMKFPBJNI-SZARAPANSA-N
XLogP10.50
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.23
LogP ≤ 510.50
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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Frequently Asked Questions

What is the IUPAC name of 1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;iron(2+);bis(methanidyl(trimethyl)-λ4-sulfane)?
The IUPAC name of 1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;iron(2+);bis(methanidyl(trimethyl)-λ4-sulfane) (CID 157029121) is 1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;iron(2+);bis(methanidyl(trimethyl)-λ4-sulfane).
What is the SMILES notation for 1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;iron(2+);bis(methanidyl(trimethyl)-λ4-sulfane)?
The canonical SMILES for 1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;iron(2+);bis(methanidyl(trimethyl)-λ4-sulfane) is C/C(=N\c1c(C)cc(C)cc1C)c1cccc(/C(C)=N/c2c(C)cc(C)cc2Cl)n1.[CH2-]S(C)(C)C.[CH2-]S(C)(C)C.[Fe+2].
What is the InChIKey of 1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;iron(2+);bis(methanidyl(trimethyl)-λ4-sulfane)?
The InChIKey is ZHOOFSMKFPBJNI-SZARAPANSA-N. The full InChI is InChI=1S/C26H28ClN3.2C4H11S.Fe/c1-15-11-17(3)25(18(4)12-15)28-20(6)23-9-8-10-24(30-23)21(7)29-26-19(5)13-16(2)14-22(26)27;2*1-5(2,3)4;/h8-14H,1-7H3;2*1H2,2-4H3;/q;2*-1;+2/b28-20+,29-21+;;;.
What are the key properties of 1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;iron(2+);bis(methanidyl(trimethyl)-λ4-sulfane)?
1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;iron(2+);bis(methanidyl(trimethyl)-λ4-sulfane) has a molecular weight of 656.23 g/mol, XLogP of 10.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;iron(2+);bis(methanidyl(trimethyl)-λ4-sulfane) is sourced from PubChem (CID 157029121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).