1,4-dimethyl-7-(pyridin-2-ylmethyl)-1,4,7-triazonane;iron(5+);oxygen-18(2-);trifluoromethanesulfonate;hydroxide

C15H25F3FeN4O5S+ — CID 53313413

IUPAC1,4-dimethyl-7-(pyridin-2-ylmethyl)-1,4,7-triazonane;iron(5+);oxygen-18(2-);trifluoromethanesulfonate;hydroxide
SMILESCN1CCN(C)CCN(Cc2ccccn2)CC1.O=S(=O)([O-])C(F)(F)F.[18O-2].[Fe+5].[OH-]
InChIInChI=1S/C14H24N4.CHF3O3S.Fe.H2O.O/c1-16-7-8-17(2)10-12-18(11-9-16)13-14-5-3-4-6-15-14;2-1(3,4)8(5,6)7;;;/h3-6H,7-13H2,1-2H3;(H,5,6,7);;1H2;/q;;+5;;-2/p-2/i;;;;1+2
InChIKeyVCBKSZXVELWXSK-INZTZQCYSA-L
MW488.29 g/mol
LogP0.51
Rot. Bonds2

About 1,4-dimethyl-7-(pyridin-2-ylmethyl)-1,4,7-triazonane;iron(5+);oxygen-18(2-);trifluoromethanesulfonate;hydroxide

1,4-dimethyl-7-(pyridin-2-ylmethyl)-1,4,7-triazonane;iron(5+);oxygen-18(2-);trifluoromethanesulfonate;hydroxide (PubChem CID 53313413) has the molecular formula C15H25F3FeN4O5S+ and a molecular weight of 488.29 g/mol. Its IUPAC name is 1,4-dimethyl-7-(pyridin-2-ylmethyl)-1,4,7-triazonane;iron(5+);oxygen-18(2-);trifluoromethanesulfonate;hydroxide.

Molecular Properties

Compound Name1,4-dimethyl-7-(pyridin-2-ylmethyl)-1,4,7-triazonane;iron(5+);oxygen-18(2-);trifluoromethanesulfonate;hydroxide
PubChem CID53313413
Molecular FormulaC15H25F3FeN4O5S+
Molecular Weight488.29 g/mol
Exact Mass488.09
IUPAC Name1,4-dimethyl-7-(pyridin-2-ylmethyl)-1,4,7-triazonane;iron(5+);oxygen-18(2-);trifluoromethanesulfonate;hydroxide
SMILESCN1CCN(C)CCN(Cc2ccccn2)CC1.O=S(=O)([O-])C(F)(F)F.[18O-2].[Fe+5].[OH-]
InChIInChI=1S/C14H24N4.CHF3O3S.Fe.H2O.O/c1-16-7-8-17(2)10-12-18(11-9-16)13-14-5-3-4-6-15-14;2-1(3,4)8(5,6)7;;;/h3-6H,7-13H2,1-2H3;(H,5,6,7);;1H2;/q;;+5;;-2/p-2/i;;;;1+2
InChIKeyVCBKSZXVELWXSK-INZTZQCYSA-L
XLogP0.51
TPSA138.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.29
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

Pralidoxime Mesylate
CID 135476791
1-Butylpyridinium triflate
CID 2734248
1-Ethylpyridinium trifluoromethanesulfonate
CID 13638937
1-Hexylpyridinium trifluoromethanesulfonate
CID 2734249
1,1,1-Trifluoro-N-[(pyridin-2-yl)methyl]methanesulfonamide
CID 20807188
2-Hydroxyiminomethyl-N-methylpyridinium methanesulphonate
CID 65349
N-(pyridin-2-ylmethyl)methanesulfonamide
CID 4657001
1-Hexylpyridinium bis(trifluoromethanesulfonyl)imide
CID 11212948
1-Ethylpyridinium bis(trifluoromethylsulfonyl)imde
CID 11440619
1-Butylpyridinium Bis(trifluoromethanesulfonyl)imide
CID 12184310
2-Ethenyl-1-methylpyridin-1-ium trifluoromethanesulfonate
CID 16218414
1-Ethyl-2-methylpyridinium bis(trifluoromethylsulfonyl)imide
CID 121235098

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-7-(pyridin-2-ylmethyl)-1,4,7-triazonane;iron(5+);oxygen-18(2-);trifluoromethanesulfonate;hydroxide?
The IUPAC name of 1,4-dimethyl-7-(pyridin-2-ylmethyl)-1,4,7-triazonane;iron(5+);oxygen-18(2-);trifluoromethanesulfonate;hydroxide (CID 53313413) is 1,4-dimethyl-7-(pyridin-2-ylmethyl)-1,4,7-triazonane;iron(5+);oxygen-18(2-);trifluoromethanesulfonate;hydroxide.
What is the SMILES notation for 1,4-dimethyl-7-(pyridin-2-ylmethyl)-1,4,7-triazonane;iron(5+);oxygen-18(2-);trifluoromethanesulfonate;hydroxide?
The canonical SMILES for 1,4-dimethyl-7-(pyridin-2-ylmethyl)-1,4,7-triazonane;iron(5+);oxygen-18(2-);trifluoromethanesulfonate;hydroxide is CN1CCN(C)CCN(Cc2ccccn2)CC1.O=S(=O)([O-])C(F)(F)F.[18O-2].[Fe+5].[OH-].
What is the InChIKey of 1,4-dimethyl-7-(pyridin-2-ylmethyl)-1,4,7-triazonane;iron(5+);oxygen-18(2-);trifluoromethanesulfonate;hydroxide?
The InChIKey is VCBKSZXVELWXSK-INZTZQCYSA-L. The full InChI is InChI=1S/C14H24N4.CHF3O3S.Fe.H2O.O/c1-16-7-8-17(2)10-12-18(11-9-16)13-14-5-3-4-6-15-14;2-1(3,4)8(5,6)7;;;/h3-6H,7-13H2,1-2H3;(H,5,6,7);;1H2;/q;;+5;;-2/p-2/i;;;;1+2.
What are the key properties of 1,4-dimethyl-7-(pyridin-2-ylmethyl)-1,4,7-triazonane;iron(5+);oxygen-18(2-);trifluoromethanesulfonate;hydroxide?
1,4-dimethyl-7-(pyridin-2-ylmethyl)-1,4,7-triazonane;iron(5+);oxygen-18(2-);trifluoromethanesulfonate;hydroxide has a molecular weight of 488.29 g/mol, XLogP of 0.51, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-7-(pyridin-2-ylmethyl)-1,4,7-triazonane;iron(5+);oxygen-18(2-);trifluoromethanesulfonate;hydroxide is sourced from PubChem (CID 53313413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).