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

C13H20F10N2O4S2 — CID 141281435

IUPACbis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-butyl-1-methylpyrrolidin-1-ium
SMILESCCCC[N+]1(C)CCCC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H20N.C4F10NO4S2/c1-3-4-7-10(2)8-5-6-9-10;5-1(6,7)3(11,12)20(16,17)15-21(18,19)4(13,14)2(8,9)10/h3-9H2,1-2H3;/q+1;-1
InChIKeyBDCGJBVMNAASTF-UHFFFAOYSA-N
MW522.43 g/mol
LogP4.36
Rot. Bonds7

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

bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-butyl-1-methylpyrrolidin-1-ium (PubChem CID 141281435) has the molecular formula C13H20F10N2O4S2 and a molecular weight of 522.43 g/mol. Its IUPAC name is bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-butyl-1-methylpyrrolidin-1-ium.

Molecular Properties

Compound Namebis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-butyl-1-methylpyrrolidin-1-ium
PubChem CID141281435
Molecular FormulaC13H20F10N2O4S2
Molecular Weight522.43 g/mol
Exact Mass522.07
IUPAC Namebis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-butyl-1-methylpyrrolidin-1-ium
SMILESCCCC[N+]1(C)CCCC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H20N.C4F10NO4S2/c1-3-4-7-10(2)8-5-6-9-10;5-1(6,7)3(11,12)20(16,17)15-21(18,19)4(13,14)2(8,9)10/h3-9H2,1-2H3;/q+1;-1
InChIKeyBDCGJBVMNAASTF-UHFFFAOYSA-N
XLogP4.36
TPSA82.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.43
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-butyl-1-methylpyrrolidin-1-ium?
The IUPAC name of bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-butyl-1-methylpyrrolidin-1-ium (CID 141281435) is bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-butyl-1-methylpyrrolidin-1-ium.
What is the SMILES notation for bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-butyl-1-methylpyrrolidin-1-ium?
The canonical SMILES for bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-butyl-1-methylpyrrolidin-1-ium is CCCC[N+]1(C)CCCC1.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-1-methylpyrrolidin-1-ium?
The InChIKey is BDCGJBVMNAASTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N.C4F10NO4S2/c1-3-4-7-10(2)8-5-6-9-10;5-1(6,7)3(11,12)20(16,17)15-21(18,19)4(13,14)2(8,9)10/h3-9H2,1-2H3;/q+1;-1.
What are the key properties of bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-butyl-1-methylpyrrolidin-1-ium?
bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-butyl-1-methylpyrrolidin-1-ium has a molecular weight of 522.43 g/mol, XLogP of 4.36, 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-1-methylpyrrolidin-1-ium is sourced from PubChem (CID 141281435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).