bis(2-[3-(cyclohexylazaniumyl)propyliminomethyl]phenolate);iron(2+);diisothiocyanate

C34H48FeN6O2S2 — CID 139072775

IUPACbis(2-[3-(cyclohexylazaniumyl)propyliminomethyl]phenolate);iron(2+);diisothiocyanate
SMILES[Fe+2].[N-]=C=S.[N-]=C=S.[O-]c1ccccc1/C=N/CCC[NH2+]C1CCCCC1.[O-]c1ccccc1/C=N/CCC[NH2+]C1CCCCC1
InChIInChI=1S/2C16H24N2O.2CNS.Fe/c2*19-16-10-5-4-7-14(16)13-17-11-6-12-18-15-8-2-1-3-9-15;2*2-1-3;/h2*4-5,7,10,13,15,18-19H,1-3,6,8-9,11-12H2;;;/q;;2*-1;+2/b2*17-13+;;;
InChIKeyLBYBHKVJGMPSHZ-XTMDPYBXSA-N
MW692.78 g/mol
LogP4.25
Rot. Bonds12

About bis(2-[3-(cyclohexylazaniumyl)propyliminomethyl]phenolate);iron(2+);diisothiocyanate

bis(2-[3-(cyclohexylazaniumyl)propyliminomethyl]phenolate);iron(2+);diisothiocyanate (PubChem CID 139072775) has the molecular formula C34H48FeN6O2S2 and a molecular weight of 692.78 g/mol. Its IUPAC name is bis(2-[3-(cyclohexylazaniumyl)propyliminomethyl]phenolate);iron(2+);diisothiocyanate.

Molecular Properties

Compound Namebis(2-[3-(cyclohexylazaniumyl)propyliminomethyl]phenolate);iron(2+);diisothiocyanate
PubChem CID139072775
Molecular FormulaC34H48FeN6O2S2
Molecular Weight692.78 g/mol
Exact Mass692.26
IUPAC Namebis(2-[3-(cyclohexylazaniumyl)propyliminomethyl]phenolate);iron(2+);diisothiocyanate
SMILES[Fe+2].[N-]=C=S.[N-]=C=S.[O-]c1ccccc1/C=N/CCC[NH2+]C1CCCCC1.[O-]c1ccccc1/C=N/CCC[NH2+]C1CCCCC1
InChIInChI=1S/2C16H24N2O.2CNS.Fe/c2*19-16-10-5-4-7-14(16)13-17-11-6-12-18-15-8-2-1-3-9-15;2*2-1-3;/h2*4-5,7,10,13,15,18-19H,1-3,6,8-9,11-12H2;;;/q;;2*-1;+2/b2*17-13+;;;
InChIKeyLBYBHKVJGMPSHZ-XTMDPYBXSA-N
XLogP4.25
TPSA148.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.78
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

manganese(3+);2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;isothiocyanate
CID 139074438
copper 2-[4-[(2-oxidophenyl)methylideneamino]butyliminomethyl]phenolate
CID 139055616
manganese(3+);2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate
CID 6711806
manganese(3+);bis(2-(2-morpholin-4-ylethyliminomethyl)phenolate);isothiocyanate;dihydrate
CID 139178755
zinc bis(2-(cyclohexyliminomethyl)phenolate)
CID 139067866
bis(acetonitrile);bis(2-[[2-methyl-2-[(2-oxidophenyl)methylideneamino]propyl]iminomethyl]phenolate);oxygen(2-);rhenium;diisothiocyanate
CID 139160511
trizinc;bis(2-[3-[(2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate);diacetate
CID 139058151
hexakis(manganese(3+));tetrakis(oxido(dioxo)vanadium);hexakis(2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate);diperchlorate;octahydrate
CID 139261434
chloroform;bis(nickel(2+));bis(2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate)
CID 139067410
sodium 2-(propyliminomethyl)phenolate
CID 102119842
bis(N,N-dimethylformamide);bis(iron(3+));bis(2-[3-[(2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate);dihydroxide
CID 139076139
2-(2-piperazin-4-ium-1-ylethyliminomethyl)phenolate
CID 152752867

Frequently Asked Questions

What is the IUPAC name of bis(2-[3-(cyclohexylazaniumyl)propyliminomethyl]phenolate);iron(2+);diisothiocyanate?
The IUPAC name of bis(2-[3-(cyclohexylazaniumyl)propyliminomethyl]phenolate);iron(2+);diisothiocyanate (CID 139072775) is bis(2-[3-(cyclohexylazaniumyl)propyliminomethyl]phenolate);iron(2+);diisothiocyanate.
What is the SMILES notation for bis(2-[3-(cyclohexylazaniumyl)propyliminomethyl]phenolate);iron(2+);diisothiocyanate?
The canonical SMILES for bis(2-[3-(cyclohexylazaniumyl)propyliminomethyl]phenolate);iron(2+);diisothiocyanate is [Fe+2].[N-]=C=S.[N-]=C=S.[O-]c1ccccc1/C=N/CCC[NH2+]C1CCCCC1.[O-]c1ccccc1/C=N/CCC[NH2+]C1CCCCC1.
What is the InChIKey of bis(2-[3-(cyclohexylazaniumyl)propyliminomethyl]phenolate);iron(2+);diisothiocyanate?
The InChIKey is LBYBHKVJGMPSHZ-XTMDPYBXSA-N. The full InChI is InChI=1S/2C16H24N2O.2CNS.Fe/c2*19-16-10-5-4-7-14(16)13-17-11-6-12-18-15-8-2-1-3-9-15;2*2-1-3;/h2*4-5,7,10,13,15,18-19H,1-3,6,8-9,11-12H2;;;/q;;2*-1;+2/b2*17-13+;;;.
What are the key properties of bis(2-[3-(cyclohexylazaniumyl)propyliminomethyl]phenolate);iron(2+);diisothiocyanate?
bis(2-[3-(cyclohexylazaniumyl)propyliminomethyl]phenolate);iron(2+);diisothiocyanate has a molecular weight of 692.78 g/mol, XLogP of 4.25, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[3-(cyclohexylazaniumyl)propyliminomethyl]phenolate);iron(2+);diisothiocyanate is sourced from PubChem (CID 139072775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).