bis(bis(trifluoromethylsulfonyl)azanide);1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium

C16H14F12N4O8S4 — CID 139148181

IUPACbis(bis(trifluoromethylsulfonyl)azanide);1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium
SMILESC[n+]1ccc(-c2cc[n+](C)cc2)cc1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H14N2.2C2F6NO4S2/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-10H,1-2H3;;/q+2;2*-1
InChIKeyWRQUDLUKSBXGCK-UHFFFAOYSA-N
MW746.55 g/mol
LogP3.12
Rot. Bonds5

About bis(bis(trifluoromethylsulfonyl)azanide);1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium

bis(bis(trifluoromethylsulfonyl)azanide);1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium (PubChem CID 139148181) has the molecular formula C16H14F12N4O8S4 and a molecular weight of 746.55 g/mol. Its IUPAC name is bis(bis(trifluoromethylsulfonyl)azanide);1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium.

Molecular Properties

Compound Namebis(bis(trifluoromethylsulfonyl)azanide);1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium
PubChem CID139148181
Molecular FormulaC16H14F12N4O8S4
Molecular Weight746.55 g/mol
Exact Mass745.95
IUPAC Namebis(bis(trifluoromethylsulfonyl)azanide);1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium
SMILESC[n+]1ccc(-c2cc[n+](C)cc2)cc1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H14N2.2C2F6NO4S2/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-10H,1-2H3;;/q+2;2*-1
InChIKeyWRQUDLUKSBXGCK-UHFFFAOYSA-N
XLogP3.12
TPSA172.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500746.55
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(bis(trifluoromethylsulfonyl)azanide);1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium?
The IUPAC name of bis(bis(trifluoromethylsulfonyl)azanide);1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium (CID 139148181) is bis(bis(trifluoromethylsulfonyl)azanide);1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium.
What is the SMILES notation for bis(bis(trifluoromethylsulfonyl)azanide);1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium?
The canonical SMILES for bis(bis(trifluoromethylsulfonyl)azanide);1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium is C[n+]1ccc(-c2cc[n+](C)cc2)cc1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(bis(trifluoromethylsulfonyl)azanide);1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium?
The InChIKey is WRQUDLUKSBXGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2.2C2F6NO4S2/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-10H,1-2H3;;/q+2;2*-1.
What are the key properties of bis(bis(trifluoromethylsulfonyl)azanide);1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium?
bis(bis(trifluoromethylsulfonyl)azanide);1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium has a molecular weight of 746.55 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(bis(trifluoromethylsulfonyl)azanide);1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium is sourced from PubChem (CID 139148181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).