iron(2+);propan-2-ol;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;diisothiocyanate

C23H26FeN6OS2 — CID 139136103

IUPACiron(2+);propan-2-ol;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;diisothiocyanate
SMILESCC(C)O.[Fe+2].[N-]=C=S.[N-]=C=S.c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1
InChIInChI=1S/C18H18N4.C3H8O.2CNS.Fe/c1-4-10-19-16(7-1)13-22(14-17-8-2-5-11-20-17)15-18-9-3-6-12-21-18;1-3(2)4;2*2-1-3;/h1-12H,13-15H2;3-4H,1-2H3;;;/q;;2*-1;+2
InChIKeyAMXXKNOTQMEZHC-UHFFFAOYSA-N
MW522.48 g/mol
LogP4.78
Rot. Bonds6

About iron(2+);propan-2-ol;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;diisothiocyanate

iron(2+);propan-2-ol;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;diisothiocyanate (PubChem CID 139136103) has the molecular formula C23H26FeN6OS2 and a molecular weight of 522.48 g/mol. Its IUPAC name is iron(2+);propan-2-ol;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;diisothiocyanate.

Molecular Properties

Compound Nameiron(2+);propan-2-ol;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;diisothiocyanate
PubChem CID139136103
Molecular FormulaC23H26FeN6OS2
Molecular Weight522.48 g/mol
Exact Mass522.10
IUPAC Nameiron(2+);propan-2-ol;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;diisothiocyanate
SMILESCC(C)O.[Fe+2].[N-]=C=S.[N-]=C=S.c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1
InChIInChI=1S/C18H18N4.C3H8O.2CNS.Fe/c1-4-10-19-16(7-1)13-22(14-17-8-2-5-11-20-17)15-18-9-3-6-12-21-18;1-3(2)4;2*2-1-3;/h1-12H,13-15H2;3-4H,1-2H3;;;/q;;2*-1;+2
InChIKeyAMXXKNOTQMEZHC-UHFFFAOYSA-N
XLogP4.78
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.48
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze iron(2+);propan-2-ol;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;diisothiocyanate with MolForge

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Related Compounds

copper;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 130339696
1-[ethyl(pyridin-2-ylmethyl)amino]propan-2-ol
CID 78998409
tris(acetonitrile);lutetium(3+);bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);triiodide
CID 139129489
1-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 54154120
N-[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,4,6-triethylphenyl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine
CID 15846287
N-(azidomethyl)-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine
CID 130353298
N-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]pyrazin-2-yl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine
CID 102272513
[ethyl(pyridin-2-ylmethyl)amino]methanol
CID 20707216
ethane;N-methyl-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine
CID 145471467
[4-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]-methoxymethanol
CID 134275040
acetic acid;bis(1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-ol);manganese
CID 158480900
2-[bis(pyridin-2-ylmethyl)amino]ethanedithioic acid
CID 140748007

Frequently Asked Questions

What is the IUPAC name of iron(2+);propan-2-ol;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;diisothiocyanate?
The IUPAC name of iron(2+);propan-2-ol;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;diisothiocyanate (CID 139136103) is iron(2+);propan-2-ol;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;diisothiocyanate.
What is the SMILES notation for iron(2+);propan-2-ol;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;diisothiocyanate?
The canonical SMILES for iron(2+);propan-2-ol;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;diisothiocyanate is CC(C)O.[Fe+2].[N-]=C=S.[N-]=C=S.c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1.
What is the InChIKey of iron(2+);propan-2-ol;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;diisothiocyanate?
The InChIKey is AMXXKNOTQMEZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4.C3H8O.2CNS.Fe/c1-4-10-19-16(7-1)13-22(14-17-8-2-5-11-20-17)15-18-9-3-6-12-21-18;1-3(2)4;2*2-1-3;/h1-12H,13-15H2;3-4H,1-2H3;;;/q;;2*-1;+2.
What are the key properties of iron(2+);propan-2-ol;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;diisothiocyanate?
iron(2+);propan-2-ol;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;diisothiocyanate has a molecular weight of 522.48 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);propan-2-ol;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;diisothiocyanate is sourced from PubChem (CID 139136103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).