bis(trifluoromethylsulfonyl)azanide;1,3-diethylimidazol-1-ium

C9H13F6N3O4S2 — CID 121235090

IUPACbis(trifluoromethylsulfonyl)azanide;1,3-diethylimidazol-1-ium
SMILESCCn1cc[n+](CC)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H13N2.C2F6NO4S2/c1-3-8-5-6-9(4-2)7-8;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-7H,3-4H2,1-2H3;/q+1;-1
InChIKeyYBAIOLBOVJMROS-UHFFFAOYSA-N
MW405.34 g/mol
LogP1.87
Rot. Bonds4

About bis(trifluoromethylsulfonyl)azanide;1,3-diethylimidazol-1-ium

bis(trifluoromethylsulfonyl)azanide;1,3-diethylimidazol-1-ium (PubChem CID 121235090) has the molecular formula C9H13F6N3O4S2 and a molecular weight of 405.34 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;1,3-diethylimidazol-1-ium.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;1,3-diethylimidazol-1-ium
PubChem CID121235090
Molecular FormulaC9H13F6N3O4S2
Molecular Weight405.34 g/mol
Exact Mass405.03
IUPAC Namebis(trifluoromethylsulfonyl)azanide;1,3-diethylimidazol-1-ium
SMILESCCn1cc[n+](CC)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H13N2.C2F6NO4S2/c1-3-8-5-6-9(4-2)7-8;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-7H,3-4H2,1-2H3;/q+1;-1
InChIKeyYBAIOLBOVJMROS-UHFFFAOYSA-N
XLogP1.87
TPSA91.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.34
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)azanide;1,3-diethylimidazol-1-ium?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;1,3-diethylimidazol-1-ium (CID 121235090) is bis(trifluoromethylsulfonyl)azanide;1,3-diethylimidazol-1-ium.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;1,3-diethylimidazol-1-ium?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;1,3-diethylimidazol-1-ium is CCn1cc[n+](CC)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(trifluoromethylsulfonyl)azanide;1,3-diethylimidazol-1-ium?
The InChIKey is YBAIOLBOVJMROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N2.C2F6NO4S2/c1-3-8-5-6-9(4-2)7-8;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-7H,3-4H2,1-2H3;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;1,3-diethylimidazol-1-ium?
bis(trifluoromethylsulfonyl)azanide;1,3-diethylimidazol-1-ium has a molecular weight of 405.34 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;1,3-diethylimidazol-1-ium is sourced from PubChem (CID 121235090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).