bis(trifluoromethylsulfonyl)azanide;butyl 1-butyl-2H-pyridine-3-carboxylate

C16H23F6N2O6S2- — CID 158451341

IUPACbis(trifluoromethylsulfonyl)azanide;butyl 1-butyl-2H-pyridine-3-carboxylate
SMILESCCCCOC(=O)C1=CC=CN(CCCC)C1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H23NO2.C2F6NO4S2/c1-3-5-9-15-10-7-8-13(12-15)14(16)17-11-6-4-2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h7-8,10H,3-6,9,11-12H2,1-2H3;/q;-1
InChIKeyHEAIVDJEALEGLM-UHFFFAOYSA-N
MW517.49 g/mol
LogP3.94
Rot. Bonds9

About bis(trifluoromethylsulfonyl)azanide;butyl 1-butyl-2H-pyridine-3-carboxylate

bis(trifluoromethylsulfonyl)azanide;butyl 1-butyl-2H-pyridine-3-carboxylate (PubChem CID 158451341) has the molecular formula C16H23F6N2O6S2- and a molecular weight of 517.49 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;butyl 1-butyl-2H-pyridine-3-carboxylate.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;butyl 1-butyl-2H-pyridine-3-carboxylate
PubChem CID158451341
Molecular FormulaC16H23F6N2O6S2-
Molecular Weight517.49 g/mol
Exact Mass517.09
IUPAC Namebis(trifluoromethylsulfonyl)azanide;butyl 1-butyl-2H-pyridine-3-carboxylate
SMILESCCCCOC(=O)C1=CC=CN(CCCC)C1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H23NO2.C2F6NO4S2/c1-3-5-9-15-10-7-8-13(12-15)14(16)17-11-6-4-2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h7-8,10H,3-6,9,11-12H2,1-2H3;/q;-1
InChIKeyHEAIVDJEALEGLM-UHFFFAOYSA-N
XLogP3.94
TPSA111.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.49
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-2H-pyridine-3-carboxylic acid;hydrobromide
CID 172823274
1-hexyl-3-methyl-2H-pyridine;trifluoromethanesulfonic acid
CID 174688391
N-(1-butyl-2H-pyridin-3-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 156587771
propyl 1-methyl-2H-pyridine-3-carboxylate;hydrochloride
CID 67461618
bis(trifluoromethylsulfonyl)azanide;1,3-diethoxy-2H-imidazole
CID 159837046
bis(bis(trifluoromethylsulfonyl)azanide);1-butyl-2-(1-butyl-3-methylimidazol-3-ium-2-yl)-3-methylimidazol-3-ium
CID 11331894
1-decyl-3-methyl-2H-pyridine
CID 141124011
3-methyl-1-propyl-2H-pyridine;bis(1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide)
CID 175789295
N'-(1-dodecyl-2H-pyridin-3-yl)oxamide
CID 175429462
silver;bis(trifluoromethylsulfonyl)azanide;bis(1-butylimidazole)
CID 139158584
dioctyl 4-(trifluoromethylsulfonyloxy)benzene-1,2-dicarboxylate
CID 19089339
2-(3-carbamoyl-2H-pyridin-1-yl)ethyl nitrate
CID 67080594

Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)azanide;butyl 1-butyl-2H-pyridine-3-carboxylate?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;butyl 1-butyl-2H-pyridine-3-carboxylate (CID 158451341) is bis(trifluoromethylsulfonyl)azanide;butyl 1-butyl-2H-pyridine-3-carboxylate.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;butyl 1-butyl-2H-pyridine-3-carboxylate?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;butyl 1-butyl-2H-pyridine-3-carboxylate is CCCCOC(=O)C1=CC=CN(CCCC)C1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(trifluoromethylsulfonyl)azanide;butyl 1-butyl-2H-pyridine-3-carboxylate?
The InChIKey is HEAIVDJEALEGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2.C2F6NO4S2/c1-3-5-9-15-10-7-8-13(12-15)14(16)17-11-6-4-2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h7-8,10H,3-6,9,11-12H2,1-2H3;/q;-1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;butyl 1-butyl-2H-pyridine-3-carboxylate?
bis(trifluoromethylsulfonyl)azanide;butyl 1-butyl-2H-pyridine-3-carboxylate has a molecular weight of 517.49 g/mol, XLogP of 3.94, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;butyl 1-butyl-2H-pyridine-3-carboxylate is sourced from PubChem (CID 158451341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).