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

C21H16F12N4O8S4 — CID 171380329

IUPACbis(bis(trifluoromethylsulfonyl)azanide);1-methyl-4-(1-phenylpyridin-1-ium-4-yl)pyridin-1-ium
SMILESC[n+]1ccc(-c2cc[n+](-c3ccccc3)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/C17H16N2.2C2F6NO4S2/c1-18-11-7-15(8-12-18)16-9-13-19(14-10-16)17-5-3-2-4-6-17;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2-14H,1H3;;/q+2;2*-1
InChIKeyNOUKWIBGQNQIII-UHFFFAOYSA-N
MW808.62 g/mol
LogP4.57
Rot. Bonds6

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

bis(bis(trifluoromethylsulfonyl)azanide);1-methyl-4-(1-phenylpyridin-1-ium-4-yl)pyridin-1-ium (PubChem CID 171380329) has the molecular formula C21H16F12N4O8S4 and a molecular weight of 808.62 g/mol. Its IUPAC name is bis(bis(trifluoromethylsulfonyl)azanide);1-methyl-4-(1-phenylpyridin-1-ium-4-yl)pyridin-1-ium.

Molecular Properties

Compound Namebis(bis(trifluoromethylsulfonyl)azanide);1-methyl-4-(1-phenylpyridin-1-ium-4-yl)pyridin-1-ium
PubChem CID171380329
Molecular FormulaC21H16F12N4O8S4
Molecular Weight808.62 g/mol
Exact Mass807.97
IUPAC Namebis(bis(trifluoromethylsulfonyl)azanide);1-methyl-4-(1-phenylpyridin-1-ium-4-yl)pyridin-1-ium
SMILESC[n+]1ccc(-c2cc[n+](-c3ccccc3)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/C17H16N2.2C2F6NO4S2/c1-18-11-7-15(8-12-18)16-9-13-19(14-10-16)17-5-3-2-4-6-17;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2-14H,1H3;;/q+2;2*-1
InChIKeyNOUKWIBGQNQIII-UHFFFAOYSA-N
XLogP4.57
TPSA172.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500808.62
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze bis(bis(trifluoromethylsulfonyl)azanide);1-methyl-4-(1-phenylpyridin-1-ium-4-yl)pyridin-1-ium with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(bis(trifluoromethylsulfonyl)azanide);1-methyl-4-(1-phenylpyridin-1-ium-4-yl)pyridin-1-ium?
The IUPAC name of bis(bis(trifluoromethylsulfonyl)azanide);1-methyl-4-(1-phenylpyridin-1-ium-4-yl)pyridin-1-ium (CID 171380329) is bis(bis(trifluoromethylsulfonyl)azanide);1-methyl-4-(1-phenylpyridin-1-ium-4-yl)pyridin-1-ium.
What is the SMILES notation for bis(bis(trifluoromethylsulfonyl)azanide);1-methyl-4-(1-phenylpyridin-1-ium-4-yl)pyridin-1-ium?
The canonical SMILES for bis(bis(trifluoromethylsulfonyl)azanide);1-methyl-4-(1-phenylpyridin-1-ium-4-yl)pyridin-1-ium is C[n+]1ccc(-c2cc[n+](-c3ccccc3)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-phenylpyridin-1-ium-4-yl)pyridin-1-ium?
The InChIKey is NOUKWIBGQNQIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2.2C2F6NO4S2/c1-18-11-7-15(8-12-18)16-9-13-19(14-10-16)17-5-3-2-4-6-17;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2-14H,1H3;;/q+2;2*-1.
What are the key properties of bis(bis(trifluoromethylsulfonyl)azanide);1-methyl-4-(1-phenylpyridin-1-ium-4-yl)pyridin-1-ium?
bis(bis(trifluoromethylsulfonyl)azanide);1-methyl-4-(1-phenylpyridin-1-ium-4-yl)pyridin-1-ium has a molecular weight of 808.62 g/mol, XLogP of 4.57, 6 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-phenylpyridin-1-ium-4-yl)pyridin-1-ium is sourced from PubChem (CID 171380329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).