N-cyclohexyl-1-[5-(N-cyclohexyl-C-methylcarbonimidoyl)thiophen-2-yl]ethanimine;dichloroiron

C20H30Cl2FeN2S — CID 22968279

IUPACN-cyclohexyl-1-[5-(N-cyclohexyl-C-methylcarbonimidoyl)thiophen-2-yl]ethanimine;dichloroiron
SMILESC/C(=N\C1CCCCC1)c1ccc(/C(C)=N/C2CCCCC2)s1.Cl[Fe]Cl
InChIInChI=1S/C20H30N2S.2ClH.Fe/c1-15(21-17-9-5-3-6-10-17)19-13-14-20(23-19)16(2)22-18-11-7-4-8-12-18;;;/h13-14,17-18H,3-12H2,1-2H3;2*1H;/q;;;+2/p-2/b21-15+,22-16+;;;
InChIKeyVAGUBVFDYQDPPR-HESHWDSWSA-L
MW457.29 g/mol
LogP7.41
Rot. Bonds4

About N-cyclohexyl-1-[5-(N-cyclohexyl-C-methylcarbonimidoyl)thiophen-2-yl]ethanimine;dichloroiron

N-cyclohexyl-1-[5-(N-cyclohexyl-C-methylcarbonimidoyl)thiophen-2-yl]ethanimine;dichloroiron (PubChem CID 22968279) has the molecular formula C20H30Cl2FeN2S and a molecular weight of 457.29 g/mol. Its IUPAC name is N-cyclohexyl-1-[5-(N-cyclohexyl-C-methylcarbonimidoyl)thiophen-2-yl]ethanimine;dichloroiron.

Molecular Properties

Compound NameN-cyclohexyl-1-[5-(N-cyclohexyl-C-methylcarbonimidoyl)thiophen-2-yl]ethanimine;dichloroiron
PubChem CID22968279
Molecular FormulaC20H30Cl2FeN2S
Molecular Weight457.29 g/mol
Exact Mass456.09
IUPAC NameN-cyclohexyl-1-[5-(N-cyclohexyl-C-methylcarbonimidoyl)thiophen-2-yl]ethanimine;dichloroiron
SMILESC/C(=N\C1CCCCC1)c1ccc(/C(C)=N/C2CCCCC2)s1.Cl[Fe]Cl
InChIInChI=1S/C20H30N2S.2ClH.Fe/c1-15(21-17-9-5-3-6-10-17)19-13-14-20(23-19)16(2)22-18-11-7-4-8-12-18;;;/h13-14,17-18H,3-12H2,1-2H3;2*1H;/q;;;+2/p-2/b21-15+,22-16+;;;
InChIKeyVAGUBVFDYQDPPR-HESHWDSWSA-L
XLogP7.41
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.29
LogP ≤ 57.41
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-cyclohexyl-1-[5-(N-cyclohexyl-C-methylcarbonimidoyl)thiophen-2-yl]ethanimine;dichloroiron?
The IUPAC name of N-cyclohexyl-1-[5-(N-cyclohexyl-C-methylcarbonimidoyl)thiophen-2-yl]ethanimine;dichloroiron (CID 22968279) is N-cyclohexyl-1-[5-(N-cyclohexyl-C-methylcarbonimidoyl)thiophen-2-yl]ethanimine;dichloroiron.
What is the SMILES notation for N-cyclohexyl-1-[5-(N-cyclohexyl-C-methylcarbonimidoyl)thiophen-2-yl]ethanimine;dichloroiron?
The canonical SMILES for N-cyclohexyl-1-[5-(N-cyclohexyl-C-methylcarbonimidoyl)thiophen-2-yl]ethanimine;dichloroiron is C/C(=N\C1CCCCC1)c1ccc(/C(C)=N/C2CCCCC2)s1.Cl[Fe]Cl.
What is the InChIKey of N-cyclohexyl-1-[5-(N-cyclohexyl-C-methylcarbonimidoyl)thiophen-2-yl]ethanimine;dichloroiron?
The InChIKey is VAGUBVFDYQDPPR-HESHWDSWSA-L. The full InChI is InChI=1S/C20H30N2S.2ClH.Fe/c1-15(21-17-9-5-3-6-10-17)19-13-14-20(23-19)16(2)22-18-11-7-4-8-12-18;;;/h13-14,17-18H,3-12H2,1-2H3;2*1H;/q;;;+2/p-2/b21-15+,22-16+;;;.
What are the key properties of N-cyclohexyl-1-[5-(N-cyclohexyl-C-methylcarbonimidoyl)thiophen-2-yl]ethanimine;dichloroiron?
N-cyclohexyl-1-[5-(N-cyclohexyl-C-methylcarbonimidoyl)thiophen-2-yl]ethanimine;dichloroiron has a molecular weight of 457.29 g/mol, XLogP of 7.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-1-[5-(N-cyclohexyl-C-methylcarbonimidoyl)thiophen-2-yl]ethanimine;dichloroiron is sourced from PubChem (CID 22968279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).