acetonitrile;1-(dipyridin-2-ylmethyl)-4,7-dimethyl-1,4,7-triazonane;iron(2+);bis(trifluoromethanesulfonate)

C23H30F6FeN6O6S2 — CID 53314872

IUPACacetonitrile;1-(dipyridin-2-ylmethyl)-4,7-dimethyl-1,4,7-triazonane;iron(2+);bis(trifluoromethanesulfonate)
SMILESCC#N.CN1CCN(C)CCN(C(c2ccccn2)c2ccccn2)CC1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Fe+2]
InChIInChI=1S/C19H27N5.C2H3N.2CHF3O3S.Fe/c1-22-11-12-23(2)14-16-24(15-13-22)19(17-7-3-5-9-20-17)18-8-4-6-10-21-18;1-2-3;2*2-1(3,4)8(5,6)7;/h3-10,19H,11-16H2,1-2H3;1H3;2*(H,5,6,7);/q;;;;+2/p-2
InChIKeyARWLOBXARSYQQA-UHFFFAOYSA-L
MW720.50 g/mol
LogP2.38
Rot. Bonds3

About acetonitrile;1-(dipyridin-2-ylmethyl)-4,7-dimethyl-1,4,7-triazonane;iron(2+);bis(trifluoromethanesulfonate)

acetonitrile;1-(dipyridin-2-ylmethyl)-4,7-dimethyl-1,4,7-triazonane;iron(2+);bis(trifluoromethanesulfonate) (PubChem CID 53314872) has the molecular formula C23H30F6FeN6O6S2 and a molecular weight of 720.50 g/mol. Its IUPAC name is acetonitrile;1-(dipyridin-2-ylmethyl)-4,7-dimethyl-1,4,7-triazonane;iron(2+);bis(trifluoromethanesulfonate).

Molecular Properties

Compound Nameacetonitrile;1-(dipyridin-2-ylmethyl)-4,7-dimethyl-1,4,7-triazonane;iron(2+);bis(trifluoromethanesulfonate)
PubChem CID53314872
Molecular FormulaC23H30F6FeN6O6S2
Molecular Weight720.50 g/mol
Exact Mass720.09
IUPAC Nameacetonitrile;1-(dipyridin-2-ylmethyl)-4,7-dimethyl-1,4,7-triazonane;iron(2+);bis(trifluoromethanesulfonate)
SMILESCC#N.CN1CCN(C)CCN(C(c2ccccn2)c2ccccn2)CC1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Fe+2]
InChIInChI=1S/C19H27N5.C2H3N.2CHF3O3S.Fe/c1-22-11-12-23(2)14-16-24(15-13-22)19(17-7-3-5-9-20-17)18-8-4-6-10-21-18;1-2-3;2*2-1(3,4)8(5,6)7;/h3-10,19H,11-16H2,1-2H3;1H3;2*(H,5,6,7);/q;;;;+2/p-2
InChIKeyARWLOBXARSYQQA-UHFFFAOYSA-L
XLogP2.38
TPSA173.69 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.50
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze acetonitrile;1-(dipyridin-2-ylmethyl)-4,7-dimethyl-1,4,7-triazonane;iron(2+);bis(trifluoromethanesulfonate) with MolForge

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Related Compounds

1-Butyl-2-methylpyridinium bis(trifluoromethylsulfonyl)imide
CID 121235095
N,N'-difluoro-2,2'-bipyridinium bis(trifluoromethane-sulfonate)
CID 10814995
Betahistine EP Impurity C Trimesilate
CID 129318644
1,4-Dimethyl-7-(pyridin-2-ylmethyl)-1,4,7-triazonane;manganese(2+);bis(trifluoromethanesulfonate)
CID 24897125
1,4-Dimethyl-7-(pyridin-2-ylmethyl)-1,4,7-triazonane;iron(5+);oxygen-18(2-);trifluoromethanesulfonate;hydroxide
CID 53313413
1,4-Dimethyl-7-(pyridin-2-ylmethyl)-1,4,7-triazonane;iron(2+);bis(trifluoromethanesulfonate)
CID 53313418
1,4-Dimethyl-7-(pyridin-2-ylmethyl)-1,4,7-triazonane;iron(5+);oxidanide;oxygen(2-);trifluoromethanesulfonate
CID 53313428
1,4-Dimethyl-7-(pyridin-2-ylmethyl)-1,4,7-triazonane;iron(5+);oxidanide;oxygen-18(2-);trifluoromethanesulfonate
CID 53313432
1,4-Dimethyl-7-(pyridin-2-ylmethyl)-1,4,7-triazonane;iron(5+);oxygen(2-);trifluoromethanesulfonate;hydroxide
CID 53313434
CID 53313439
CID 53313439
[Fe(OTf)2(mcp)]
CID 53314867
[Fe(OTf)2(tpa)]
CID 53314868

Frequently Asked Questions

What is the IUPAC name of acetonitrile;1-(dipyridin-2-ylmethyl)-4,7-dimethyl-1,4,7-triazonane;iron(2+);bis(trifluoromethanesulfonate)?
The IUPAC name of acetonitrile;1-(dipyridin-2-ylmethyl)-4,7-dimethyl-1,4,7-triazonane;iron(2+);bis(trifluoromethanesulfonate) (CID 53314872) is acetonitrile;1-(dipyridin-2-ylmethyl)-4,7-dimethyl-1,4,7-triazonane;iron(2+);bis(trifluoromethanesulfonate).
What is the SMILES notation for acetonitrile;1-(dipyridin-2-ylmethyl)-4,7-dimethyl-1,4,7-triazonane;iron(2+);bis(trifluoromethanesulfonate)?
The canonical SMILES for acetonitrile;1-(dipyridin-2-ylmethyl)-4,7-dimethyl-1,4,7-triazonane;iron(2+);bis(trifluoromethanesulfonate) is CC#N.CN1CCN(C)CCN(C(c2ccccn2)c2ccccn2)CC1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Fe+2].
What is the InChIKey of acetonitrile;1-(dipyridin-2-ylmethyl)-4,7-dimethyl-1,4,7-triazonane;iron(2+);bis(trifluoromethanesulfonate)?
The InChIKey is ARWLOBXARSYQQA-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H27N5.C2H3N.2CHF3O3S.Fe/c1-22-11-12-23(2)14-16-24(15-13-22)19(17-7-3-5-9-20-17)18-8-4-6-10-21-18;1-2-3;2*2-1(3,4)8(5,6)7;/h3-10,19H,11-16H2,1-2H3;1H3;2*(H,5,6,7);/q;;;;+2/p-2.
What are the key properties of acetonitrile;1-(dipyridin-2-ylmethyl)-4,7-dimethyl-1,4,7-triazonane;iron(2+);bis(trifluoromethanesulfonate)?
acetonitrile;1-(dipyridin-2-ylmethyl)-4,7-dimethyl-1,4,7-triazonane;iron(2+);bis(trifluoromethanesulfonate) has a molecular weight of 720.50 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;1-(dipyridin-2-ylmethyl)-4,7-dimethyl-1,4,7-triazonane;iron(2+);bis(trifluoromethanesulfonate) is sourced from PubChem (CID 53314872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).