bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-methyl-3-propylimidazol-1-ium

C11H13F10N3O4S2 — CID 140963555

IUPACbis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-methyl-3-propylimidazol-1-ium
SMILESCCCn1cc[n+](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/C7H13N2.C4F10NO4S2/c1-3-4-9-6-5-8(2)7-9;5-1(6,7)3(11,12)20(16,17)15-21(18,19)4(13,14)2(8,9)10/h5-7H,3-4H2,1-2H3;/q+1;-1
InChIKeyPTVBRLIYPZAJCD-UHFFFAOYSA-N
MW505.36 g/mol
LogP3.05
Rot. Bonds6

About bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-methyl-3-propylimidazol-1-ium

bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-methyl-3-propylimidazol-1-ium (PubChem CID 140963555) has the molecular formula C11H13F10N3O4S2 and a molecular weight of 505.36 g/mol. Its IUPAC name is bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-methyl-3-propylimidazol-1-ium.

Molecular Properties

Compound Namebis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-methyl-3-propylimidazol-1-ium
PubChem CID140963555
Molecular FormulaC11H13F10N3O4S2
Molecular Weight505.36 g/mol
Exact Mass505.02
IUPAC Namebis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-methyl-3-propylimidazol-1-ium
SMILESCCCn1cc[n+](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/C7H13N2.C4F10NO4S2/c1-3-4-9-6-5-8(2)7-9;5-1(6,7)3(11,12)20(16,17)15-21(18,19)4(13,14)2(8,9)10/h5-7H,3-4H2,1-2H3;/q+1;-1
InChIKeyPTVBRLIYPZAJCD-UHFFFAOYSA-N
XLogP3.05
TPSA91.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.36
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

bis(trifluoromethylsulfonyl)azanide;1-hexyl-3-methylimidazol-3-ium
CID 10411334
1-methyl-3-propylimidazol-1-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 131676248
bis(bis(trifluoromethylsulfonyl)azanide);bis(1-ethyl-3-methylimidazol-3-ium)
CID 139195180
bis(trifluoromethylsulfonyl)azanide;8-(3-methylimidazol-3-ium-1-yl)octan-1-ol
CID 153320976
1-methyl-3-propylimidazol-1-ium;hydrofluoride
CID 175047022
1-methyl-3-propylimidazol-1-ium iodide
CID 12971008
magnesium;1-butyl-3-methylimidazol-3-ium;hydride;trifluoromethanesulfonic acid
CID 175115848
bis(trifluoromethylsulfonyl)azanide;1-(methoxymethyl)-3-methylimidazol-3-ium
CID 23628825
bis(2,2,2-trifluoroethylsulfonyl)azanide;1-butyl-3-methylimidazol-3-ium
CID 22061689
1-ethyl-3-methylimidazol-3-ium;1,1,1,2,2-pentafluoro-2-(1,1,2,2,2-pentafluoroethylsulfonylsulfanylsulfonyl)ethane
CID 162621321
1-methyl-3-pentylimidazol-1-ium;bis(1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide)
CID 166681147
1-ethyl-3-methylimidazol-3-ium;bis(trifluoromethanesulfonamide)
CID 87337810

Frequently Asked Questions

What is the IUPAC name of bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-methyl-3-propylimidazol-1-ium?
The IUPAC name of bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-methyl-3-propylimidazol-1-ium (CID 140963555) is bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-methyl-3-propylimidazol-1-ium.
What is the SMILES notation for bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-methyl-3-propylimidazol-1-ium?
The canonical SMILES for bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-methyl-3-propylimidazol-1-ium is CCCn1cc[n+](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-methyl-3-propylimidazol-1-ium?
The InChIKey is PTVBRLIYPZAJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N2.C4F10NO4S2/c1-3-4-9-6-5-8(2)7-9;5-1(6,7)3(11,12)20(16,17)15-21(18,19)4(13,14)2(8,9)10/h5-7H,3-4H2,1-2H3;/q+1;-1.
What are the key properties of bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-methyl-3-propylimidazol-1-ium?
bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-methyl-3-propylimidazol-1-ium has a molecular weight of 505.36 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-methyl-3-propylimidazol-1-ium is sourced from PubChem (CID 140963555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).