bis(trifluoromethylsulfonyl)azanide;1-butylquinolin-1-ium

C15H16F6N2O4S2 — CID 135121576

IUPACbis(trifluoromethylsulfonyl)azanide;1-butylquinolin-1-ium
SMILESCCCC[n+]1cccc2ccccc21.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H16N.C2F6NO4S2/c1-2-3-10-14-11-6-8-12-7-4-5-9-13(12)14;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h4-9,11H,2-3,10H2,1H3;/q+1;-1
InChIKeyXTKMMUSPFJOELM-UHFFFAOYSA-N
MW466.43 g/mol
LogP3.99
Rot. Bonds5

About bis(trifluoromethylsulfonyl)azanide;1-butylquinolin-1-ium

bis(trifluoromethylsulfonyl)azanide;1-butylquinolin-1-ium (PubChem CID 135121576) has the molecular formula C15H16F6N2O4S2 and a molecular weight of 466.43 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;1-butylquinolin-1-ium.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;1-butylquinolin-1-ium
PubChem CID135121576
Molecular FormulaC15H16F6N2O4S2
Molecular Weight466.43 g/mol
Exact Mass466.05
IUPAC Namebis(trifluoromethylsulfonyl)azanide;1-butylquinolin-1-ium
SMILESCCCC[n+]1cccc2ccccc21.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H16N.C2F6NO4S2/c1-2-3-10-14-11-6-8-12-7-4-5-9-13(12)14;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h4-9,11H,2-3,10H2,1H3;/q+1;-1
InChIKeyXTKMMUSPFJOELM-UHFFFAOYSA-N
XLogP3.99
TPSA86.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.43
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Methylquinoline
CID 11926
8-(Methylsulfonylamino)quinoline
CID 151506
Quinolinium, 1-ethyl-, iodide (1:1)
CID 69446
8-Quinolinesulfonamide
CID 94464
quinolinium, 2-methyl-1-(3-sulfopropyl)-, inner salt
CID 103914
Quinoline, 6-fluoro-
CID 196975
8-Fluoroquinoline
CID 67856
7-Fluoroquinoline
CID 160459
Quinolinium, 1-ethyl-4-methyl-, iodide (1:1)
CID 69062
3-Fluoroquinoline
CID 96405
5-Fluoroquinoline
CID 115243
4-Fluoroquinoline
CID 196974

Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-butylquinolin-1-ium?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-butylquinolin-1-ium (CID 135121576) is bis(trifluoromethylsulfonyl)azanide;1-butylquinolin-1-ium.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;1-butylquinolin-1-ium?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;1-butylquinolin-1-ium is CCCC[n+]1cccc2ccccc21.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(trifluoromethylsulfonyl)azanide;1-butylquinolin-1-ium?
The InChIKey is XTKMMUSPFJOELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N.C2F6NO4S2/c1-2-3-10-14-11-6-8-12-7-4-5-9-13(12)14;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h4-9,11H,2-3,10H2,1H3;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;1-butylquinolin-1-ium?
bis(trifluoromethylsulfonyl)azanide;1-butylquinolin-1-ium has a molecular weight of 466.43 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;1-butylquinolin-1-ium is sourced from PubChem (CID 135121576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).