dichloroiron;1-[1-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]isoquinolin-3-yl]-N-(2,4,6-trimethylphenyl)ethanimine

C31H33Cl2FeN3 — CID 140795238

IUPACdichloroiron;1-[1-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]isoquinolin-3-yl]-N-(2,4,6-trimethylphenyl)ethanimine
SMILESC/C(=N\c1c(C)cc(C)cc1C)c1cc2ccccc2c(/C(C)=N/c2c(C)cc(C)cc2C)n1.Cl[Fe]Cl
InChIInChI=1S/C31H33N3.2ClH.Fe/c1-18-13-20(3)29(21(4)14-18)32-24(7)28-17-26-11-9-10-12-27(26)31(34-28)25(8)33-30-22(5)15-19(2)16-23(30)6;;;/h9-17H,1-8H3;2*1H;/q;;;+2/p-2/b32-24+,33-25+;;;
InChIKeyXQDOAMAFCWPUHF-CZHIMTTJSA-L
MW574.38 g/mol
LogP9.74
Rot. Bonds4

About dichloroiron;1-[1-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]isoquinolin-3-yl]-N-(2,4,6-trimethylphenyl)ethanimine

dichloroiron;1-[1-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]isoquinolin-3-yl]-N-(2,4,6-trimethylphenyl)ethanimine (PubChem CID 140795238) has the molecular formula C31H33Cl2FeN3 and a molecular weight of 574.38 g/mol. Its IUPAC name is dichloroiron;1-[1-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]isoquinolin-3-yl]-N-(2,4,6-trimethylphenyl)ethanimine.

Molecular Properties

Compound Namedichloroiron;1-[1-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]isoquinolin-3-yl]-N-(2,4,6-trimethylphenyl)ethanimine
PubChem CID140795238
Molecular FormulaC31H33Cl2FeN3
Molecular Weight574.38 g/mol
Exact Mass573.14
IUPAC Namedichloroiron;1-[1-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]isoquinolin-3-yl]-N-(2,4,6-trimethylphenyl)ethanimine
SMILESC/C(=N\c1c(C)cc(C)cc1C)c1cc2ccccc2c(/C(C)=N/c2c(C)cc(C)cc2C)n1.Cl[Fe]Cl
InChIInChI=1S/C31H33N3.2ClH.Fe/c1-18-13-20(3)29(21(4)14-18)32-24(7)28-17-26-11-9-10-12-27(26)31(34-28)25(8)33-30-22(5)15-19(2)16-23(30)6;;;/h9-17H,1-8H3;2*1H;/q;;;+2/p-2/b32-24+,33-25+;;;
InChIKeyXQDOAMAFCWPUHF-CZHIMTTJSA-L
XLogP9.74
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.38
LogP ≤ 59.74
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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Related Compounds

1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;dichloroiron
CID 163240919
N-(2-chloro-4,6-dimethylphenyl)-1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dichloroiron
CID 59305956
dichloroiron;1-[2-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]pyrimidin-4-yl]-N-(2,4,6-trimethylphenyl)ethanimine
CID 22968203
dichloroiron;1-[1-methyl-2-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]imidazol-4-yl]-N-(2,4,6-trimethylphenyl)ethanimine
CID 140654192
1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;vanadium;trichloride
CID 173243756
1-[4-chloro-6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;cobalt(2+);dichloride
CID 173242783
carbanide;cobalt(2+);1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine
CID 59100370
dichloroiron;1-[6-[C-methyl-N-(2-methylnaphthalen-1-yl)carbonimidoyl]-2-pyridinyl]-N-(2-methylnaphthalen-1-yl)ethanimine
CID 58667103
dichloroiron;1-(6-quinoxalin-2-yl-2-pyridinyl)-N-(2,4,6-trimethylphenyl)ethanimine
CID 24741899
N-methyl-1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]ethanimine
CID 118102441
1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]-N-phenylethanimine
CID 101458975
bis(dichloroiron);N-(3,5-dimethylphenyl)-1-[6-[N-[4-[[4-[1-[6-[N-(3,5-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-3,5-dimethylphenyl]methyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine
CID 58660070

Frequently Asked Questions

What is the IUPAC name of dichloroiron;1-[1-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]isoquinolin-3-yl]-N-(2,4,6-trimethylphenyl)ethanimine?
The IUPAC name of dichloroiron;1-[1-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]isoquinolin-3-yl]-N-(2,4,6-trimethylphenyl)ethanimine (CID 140795238) is dichloroiron;1-[1-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]isoquinolin-3-yl]-N-(2,4,6-trimethylphenyl)ethanimine.
What is the SMILES notation for dichloroiron;1-[1-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]isoquinolin-3-yl]-N-(2,4,6-trimethylphenyl)ethanimine?
The canonical SMILES for dichloroiron;1-[1-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]isoquinolin-3-yl]-N-(2,4,6-trimethylphenyl)ethanimine is C/C(=N\c1c(C)cc(C)cc1C)c1cc2ccccc2c(/C(C)=N/c2c(C)cc(C)cc2C)n1.Cl[Fe]Cl.
What is the InChIKey of dichloroiron;1-[1-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]isoquinolin-3-yl]-N-(2,4,6-trimethylphenyl)ethanimine?
The InChIKey is XQDOAMAFCWPUHF-CZHIMTTJSA-L. The full InChI is InChI=1S/C31H33N3.2ClH.Fe/c1-18-13-20(3)29(21(4)14-18)32-24(7)28-17-26-11-9-10-12-27(26)31(34-28)25(8)33-30-22(5)15-19(2)16-23(30)6;;;/h9-17H,1-8H3;2*1H;/q;;;+2/p-2/b32-24+,33-25+;;;.
What are the key properties of dichloroiron;1-[1-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]isoquinolin-3-yl]-N-(2,4,6-trimethylphenyl)ethanimine?
dichloroiron;1-[1-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]isoquinolin-3-yl]-N-(2,4,6-trimethylphenyl)ethanimine has a molecular weight of 574.38 g/mol, XLogP of 9.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dichloroiron;1-[1-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]isoquinolin-3-yl]-N-(2,4,6-trimethylphenyl)ethanimine is sourced from PubChem (CID 140795238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).