1,4-dimethyl-7-(pyridin-2-ylmethyl)-1,4,7-triazonane;nickel(2+);bis(trifluoromethanesulfonate)

C16H24F6N4NiO6S2 — CID 53314870

IUPAC1,4-dimethyl-7-(pyridin-2-ylmethyl)-1,4,7-triazonane;nickel(2+);bis(trifluoromethanesulfonate)
SMILESCN1CCN(C)CCN(Cc2ccccn2)CC1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Ni+2]
InChIInChI=1S/C14H24N4.2CHF3O3S.Ni/c1-16-7-8-17(2)10-12-18(11-9-16)13-14-5-3-4-6-15-14;2*2-1(3,4)8(5,6)7;/h3-6H,7-13H2,1-2H3;2*(H,5,6,7);/q;;;+2/p-2
InChIKeyAPVLHRFUOHIGEY-UHFFFAOYSA-L
MW605.21 g/mol
LogP0.86
Rot. Bonds2

About 1,4-dimethyl-7-(pyridin-2-ylmethyl)-1,4,7-triazonane;nickel(2+);bis(trifluoromethanesulfonate)

1,4-dimethyl-7-(pyridin-2-ylmethyl)-1,4,7-triazonane;nickel(2+);bis(trifluoromethanesulfonate) (PubChem CID 53314870) has the molecular formula C16H24F6N4NiO6S2 and a molecular weight of 605.21 g/mol. Its IUPAC name is 1,4-dimethyl-7-(pyridin-2-ylmethyl)-1,4,7-triazonane;nickel(2+);bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name1,4-dimethyl-7-(pyridin-2-ylmethyl)-1,4,7-triazonane;nickel(2+);bis(trifluoromethanesulfonate)
PubChem CID53314870
Molecular FormulaC16H24F6N4NiO6S2
Molecular Weight605.21 g/mol
Exact Mass604.04
IUPAC Name1,4-dimethyl-7-(pyridin-2-ylmethyl)-1,4,7-triazonane;nickel(2+);bis(trifluoromethanesulfonate)
SMILESCN1CCN(C)CCN(Cc2ccccn2)CC1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Ni+2]
InChIInChI=1S/C14H24N4.2CHF3O3S.Ni/c1-16-7-8-17(2)10-12-18(11-9-16)13-14-5-3-4-6-15-14;2*2-1(3,4)8(5,6)7;/h3-6H,7-13H2,1-2H3;2*(H,5,6,7);/q;;;+2/p-2
InChIKeyAPVLHRFUOHIGEY-UHFFFAOYSA-L
XLogP0.86
TPSA137.01 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.21
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1,4-dimethyl-7-(pyridin-2-ylmethyl)-1,4,7-triazonane;nickel(2+);bis(trifluoromethanesulfonate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
1-Hexadecylpyridinium perfluoro-1-butanesulfonate
CID 22678966
1-Hexadecylpyridinium perfluoro-1-octanesulfonate
CID 22678970
1-Hexylpyridinium bis(trifluoromethanesulfonyl)imide
CID 11212948
1-Ethylpyridinium bis(trifluoromethylsulfonyl)imde
CID 11440619
1-Butylpyridinium Bis(trifluoromethanesulfonyl)imide
CID 12184310
1-Butyl-3-methylpyridinium bis(trifluormethylsulfonyl)imide
CID 16211286
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;nickel(2+);bis(trifluoromethanesulfonate)?
The IUPAC name of 1,4-dimethyl-7-(pyridin-2-ylmethyl)-1,4,7-triazonane;nickel(2+);bis(trifluoromethanesulfonate) (CID 53314870) is 1,4-dimethyl-7-(pyridin-2-ylmethyl)-1,4,7-triazonane;nickel(2+);bis(trifluoromethanesulfonate).
What is the SMILES notation for 1,4-dimethyl-7-(pyridin-2-ylmethyl)-1,4,7-triazonane;nickel(2+);bis(trifluoromethanesulfonate)?
The canonical SMILES for 1,4-dimethyl-7-(pyridin-2-ylmethyl)-1,4,7-triazonane;nickel(2+);bis(trifluoromethanesulfonate) is CN1CCN(C)CCN(Cc2ccccn2)CC1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Ni+2].
What is the InChIKey of 1,4-dimethyl-7-(pyridin-2-ylmethyl)-1,4,7-triazonane;nickel(2+);bis(trifluoromethanesulfonate)?
The InChIKey is APVLHRFUOHIGEY-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H24N4.2CHF3O3S.Ni/c1-16-7-8-17(2)10-12-18(11-9-16)13-14-5-3-4-6-15-14;2*2-1(3,4)8(5,6)7;/h3-6H,7-13H2,1-2H3;2*(H,5,6,7);/q;;;+2/p-2.
What are the key properties of 1,4-dimethyl-7-(pyridin-2-ylmethyl)-1,4,7-triazonane;nickel(2+);bis(trifluoromethanesulfonate)?
1,4-dimethyl-7-(pyridin-2-ylmethyl)-1,4,7-triazonane;nickel(2+);bis(trifluoromethanesulfonate) has a molecular weight of 605.21 g/mol, XLogP of 0.86, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-7-(pyridin-2-ylmethyl)-1,4,7-triazonane;nickel(2+);bis(trifluoromethanesulfonate) is sourced from PubChem (CID 53314870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).