bis(trifluoromethylsulfonyl)azanide;1,2-dimethyl-3-octylimidazol-1-ium

C15H25F6N3O4S2 — CID 121225763

IUPACbis(trifluoromethylsulfonyl)azanide;1,2-dimethyl-3-octylimidazol-1-ium
SMILESCCCCCCCCn1cc[n+](C)c1C.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H25N2.C2F6NO4S2/c1-4-5-6-7-8-9-10-15-12-11-14(3)13(15)2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h11-12H,4-10H2,1-3H3;/q+1;-1
InChIKeyOHDZVKBRHQNCIO-UHFFFAOYSA-N
MW489.50 g/mol
LogP4.04
Rot. Bonds9

About bis(trifluoromethylsulfonyl)azanide;1,2-dimethyl-3-octylimidazol-1-ium

bis(trifluoromethylsulfonyl)azanide;1,2-dimethyl-3-octylimidazol-1-ium (PubChem CID 121225763) has the molecular formula C15H25F6N3O4S2 and a molecular weight of 489.50 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;1,2-dimethyl-3-octylimidazol-1-ium.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;1,2-dimethyl-3-octylimidazol-1-ium
PubChem CID121225763
Molecular FormulaC15H25F6N3O4S2
Molecular Weight489.50 g/mol
Exact Mass489.12
IUPAC Namebis(trifluoromethylsulfonyl)azanide;1,2-dimethyl-3-octylimidazol-1-ium
SMILESCCCCCCCCn1cc[n+](C)c1C.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H25N2.C2F6NO4S2/c1-4-5-6-7-8-9-10-15-12-11-14(3)13(15)2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h11-12H,4-10H2,1-3H3;/q+1;-1
InChIKeyOHDZVKBRHQNCIO-UHFFFAOYSA-N
XLogP4.04
TPSA91.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)azanide;1,2-dimethyl-3-octylimidazol-1-ium?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;1,2-dimethyl-3-octylimidazol-1-ium (CID 121225763) is bis(trifluoromethylsulfonyl)azanide;1,2-dimethyl-3-octylimidazol-1-ium.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;1,2-dimethyl-3-octylimidazol-1-ium?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;1,2-dimethyl-3-octylimidazol-1-ium is CCCCCCCCn1cc[n+](C)c1C.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(trifluoromethylsulfonyl)azanide;1,2-dimethyl-3-octylimidazol-1-ium?
The InChIKey is OHDZVKBRHQNCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N2.C2F6NO4S2/c1-4-5-6-7-8-9-10-15-12-11-14(3)13(15)2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h11-12H,4-10H2,1-3H3;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;1,2-dimethyl-3-octylimidazol-1-ium?
bis(trifluoromethylsulfonyl)azanide;1,2-dimethyl-3-octylimidazol-1-ium has a molecular weight of 489.50 g/mol, XLogP of 4.04, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;1,2-dimethyl-3-octylimidazol-1-ium is sourced from PubChem (CID 121225763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).