bis(iron(3+));tris(tetrabutylazanium);triisothiocyanate;trisulfate

C51H108Fe2N6O12S6 — CID 173117253

IUPACbis(iron(3+));tris(tetrabutylazanium);triisothiocyanate;trisulfate
SMILESCCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Fe+3].[Fe+3].[N-]=C=S.[N-]=C=S.[N-]=C=S
InChIInChI=1S/3C16H36N.3CNS.2Fe.3H2O4S/c3*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;3*2-1-3;;;3*1-5(2,3)4/h3*5-16H2,1-4H3;;;;;;3*(H2,1,2,3,4)/q3*+1;3*-1;2*+3;;;/p-6
InChIKeyQCUWNQKLJIEGCX-UHFFFAOYSA-H
MW1301.55 g/mol
LogP12.97
Rot. Bonds36

About bis(iron(3+));tris(tetrabutylazanium);triisothiocyanate;trisulfate

bis(iron(3+));tris(tetrabutylazanium);triisothiocyanate;trisulfate (PubChem CID 173117253) has the molecular formula C51H108Fe2N6O12S6 and a molecular weight of 1301.55 g/mol. Its IUPAC name is bis(iron(3+));tris(tetrabutylazanium);triisothiocyanate;trisulfate.

Molecular Properties

Compound Namebis(iron(3+));tris(tetrabutylazanium);triisothiocyanate;trisulfate
PubChem CID173117253
Molecular FormulaC51H108Fe2N6O12S6
Molecular Weight1301.55 g/mol
Exact Mass1300.50
IUPAC Namebis(iron(3+));tris(tetrabutylazanium);triisothiocyanate;trisulfate
SMILESCCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Fe+3].[Fe+3].[N-]=C=S.[N-]=C=S.[N-]=C=S
InChIInChI=1S/3C16H36N.3CNS.2Fe.3H2O4S/c3*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;3*2-1-3;;;3*1-5(2,3)4/h3*5-16H2,1-4H3;;;;;;3*(H2,1,2,3,4)/q3*+1;3*-1;2*+3;;;/p-6
InChIKeyQCUWNQKLJIEGCX-UHFFFAOYSA-H
XLogP12.97
TPSA307.68 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds36
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001301.55
LogP ≤ 512.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

hydrogen sulfate;tetrabutylazanium
CID 520578
bis(triethyl(hexadecyl)azanium);sulfate
CID 139922163
butyl(trihexadecyl)azanium;hydrogen sulfate
CID 140570198
fluoro sulfate;tetrabutylazanium
CID 87072761
hydrogen sulfate;hydroxy sulfate;pentakis(tetrabutylazanium);sulfate
CID 11115952
bis(hexadecyl-tris(2-hydroxyethyl)azanium);sulfate
CID 139970602
sulfuric acid;tetrabutylazanium;hydroiodide
CID 175178056
tetrabutylazanium;trifluoromethanesulfonimidate
CID 170352651
disodium;bis(tetradecane);sulfate
CID 173098136
sodium;dodecane;sulfate
CID 23355954
sulfoazanide;tetrabutylazanium
CID 88740579
[tri(henicosyl)azaniumyl]methanesulfonate
CID 177485685

Frequently Asked Questions

What is the IUPAC name of bis(iron(3+));tris(tetrabutylazanium);triisothiocyanate;trisulfate?
The IUPAC name of bis(iron(3+));tris(tetrabutylazanium);triisothiocyanate;trisulfate (CID 173117253) is bis(iron(3+));tris(tetrabutylazanium);triisothiocyanate;trisulfate.
What is the SMILES notation for bis(iron(3+));tris(tetrabutylazanium);triisothiocyanate;trisulfate?
The canonical SMILES for bis(iron(3+));tris(tetrabutylazanium);triisothiocyanate;trisulfate is CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Fe+3].[Fe+3].[N-]=C=S.[N-]=C=S.[N-]=C=S.
What is the InChIKey of bis(iron(3+));tris(tetrabutylazanium);triisothiocyanate;trisulfate?
The InChIKey is QCUWNQKLJIEGCX-UHFFFAOYSA-H. The full InChI is InChI=1S/3C16H36N.3CNS.2Fe.3H2O4S/c3*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;3*2-1-3;;;3*1-5(2,3)4/h3*5-16H2,1-4H3;;;;;;3*(H2,1,2,3,4)/q3*+1;3*-1;2*+3;;;/p-6.
What are the key properties of bis(iron(3+));tris(tetrabutylazanium);triisothiocyanate;trisulfate?
bis(iron(3+));tris(tetrabutylazanium);triisothiocyanate;trisulfate has a molecular weight of 1301.55 g/mol, XLogP of 12.97, 36 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis(iron(3+));tris(tetrabutylazanium);triisothiocyanate;trisulfate is sourced from PubChem (CID 173117253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).