bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-butyl-3-methylpyridin-1-ium

C14H16F10N2O4S2 — CID 141236058

IUPACbis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-butyl-3-methylpyridin-1-ium
SMILESCCCC[n+]1cccc(C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H16N.C4F10NO4S2/c1-3-4-7-11-8-5-6-10(2)9-11;5-1(6,7)3(11,12)20(16,17)15-21(18,19)4(13,14)2(8,9)10/h5-6,8-9H,3-4,7H2,1-2H3;/q+1;-1
InChIKeyOEPKLWHTHCQEOQ-UHFFFAOYSA-N
MW530.41 g/mol
LogP4.41
Rot. Bonds7

About bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-butyl-3-methylpyridin-1-ium

bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-butyl-3-methylpyridin-1-ium (PubChem CID 141236058) has the molecular formula C14H16F10N2O4S2 and a molecular weight of 530.41 g/mol. Its IUPAC name is bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-butyl-3-methylpyridin-1-ium.

Molecular Properties

Compound Namebis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-butyl-3-methylpyridin-1-ium
PubChem CID141236058
Molecular FormulaC14H16F10N2O4S2
Molecular Weight530.41 g/mol
Exact Mass530.04
IUPAC Namebis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-butyl-3-methylpyridin-1-ium
SMILESCCCC[n+]1cccc(C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H16N.C4F10NO4S2/c1-3-4-7-11-8-5-6-10(2)9-11;5-1(6,7)3(11,12)20(16,17)15-21(18,19)4(13,14)2(8,9)10/h5-6,8-9H,3-4,7H2,1-2H3;/q+1;-1
InChIKeyOEPKLWHTHCQEOQ-UHFFFAOYSA-N
XLogP4.41
TPSA86.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.41
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-methylpyridin-1-ium chloride
CID 19876500
1-butyl-3-methylpyridin-1-ium;2,2,2-trifluoro-N-(trifluoromethylsulfonyl)acetamide
CID 87208294
bis(trifluoromethylsulfonyl)azanide;triethoxy-[3-(3-methylpyridin-1-ium-1-yl)propyl]silane
CID 171058218
1-butyl-3-methylpyridin-1-ium;molecular bromine;bromide
CID 25241724
3-methyl-1-nonadecylpyridin-1-ium
CID 69388390
bis(1-butyl-3-methylpyridin-1-ium);fluoro-dioxido-oxo-λ5-phosphane
CID 141205317
1-butyl-3-methylpyridin-1-ium;1-butyl-4-methylpyridin-1-ium;diiodide
CID 172850562
1-hexyl-3-methylpyridin-1-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide
CID 87860907
1-butyl-3-methyl-2,4-bis(trifluoromethylsulfonyl)pyridin-1-ium;1-butyl-3-methylpyridin-1-ium
CID 158754733
butanoate;1-butyl-3-methylpyridin-1-ium
CID 122507043
bis(bis(trifluoromethylsulfonyl)azanide);1-hexadecyl-4-(1-hexadecylpyridin-1-ium-4-yl)pyridin-1-ium
CID 162511778
CID 86295599
CID 86295599

Frequently Asked Questions

What is the IUPAC name of bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-butyl-3-methylpyridin-1-ium?
The IUPAC name of bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-butyl-3-methylpyridin-1-ium (CID 141236058) is bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-butyl-3-methylpyridin-1-ium.
What is the SMILES notation for bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-butyl-3-methylpyridin-1-ium?
The canonical SMILES for bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-butyl-3-methylpyridin-1-ium is CCCC[n+]1cccc(C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-butyl-3-methylpyridin-1-ium?
The InChIKey is OEPKLWHTHCQEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N.C4F10NO4S2/c1-3-4-7-11-8-5-6-10(2)9-11;5-1(6,7)3(11,12)20(16,17)15-21(18,19)4(13,14)2(8,9)10/h5-6,8-9H,3-4,7H2,1-2H3;/q+1;-1.
What are the key properties of bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-butyl-3-methylpyridin-1-ium?
bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-butyl-3-methylpyridin-1-ium has a molecular weight of 530.41 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-butyl-3-methylpyridin-1-ium is sourced from PubChem (CID 141236058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).