bis(trifluoromethylsulfonyl)azanide;1-butyl-3-methylimidazol-3-ium

C10H15F6N3O4S2 — CID 11258643

IUPACbis(trifluoromethylsulfonyl)azanide;1-butyl-3-methylimidazol-3-ium
SMILESCCCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H15N2.C2F6NO4S2/c1-3-4-5-10-7-6-9(2)8-10;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h6-8H,3-5H2,1-2H3;/q+1;-1
InChIKeyINDFXCHYORWHLQ-UHFFFAOYSA-N
MW419.37 g/mol
LogP2.17
Rot. Bonds5

About bis(trifluoromethylsulfonyl)azanide;1-butyl-3-methylimidazol-3-ium

bis(trifluoromethylsulfonyl)azanide;1-butyl-3-methylimidazol-3-ium (PubChem CID 11258643) has the molecular formula C10H15F6N3O4S2 and a molecular weight of 419.37 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;1-butyl-3-methylimidazol-3-ium.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;1-butyl-3-methylimidazol-3-ium
PubChem CID11258643
Molecular FormulaC10H15F6N3O4S2
Molecular Weight419.37 g/mol
Exact Mass419.04
IUPAC Namebis(trifluoromethylsulfonyl)azanide;1-butyl-3-methylimidazol-3-ium
SMILESCCCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H15N2.C2F6NO4S2/c1-3-4-5-10-7-6-9(2)8-10;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h6-8H,3-5H2,1-2H3;/q+1;-1
InChIKeyINDFXCHYORWHLQ-UHFFFAOYSA-N
XLogP2.17
TPSA91.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.37
LogP ≤ 52.17
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-butyl-3-methylimidazol-3-ium?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-butyl-3-methylimidazol-3-ium (CID 11258643) is bis(trifluoromethylsulfonyl)azanide;1-butyl-3-methylimidazol-3-ium.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;1-butyl-3-methylimidazol-3-ium?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;1-butyl-3-methylimidazol-3-ium is CCCCn1cc[n+](C)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-butyl-3-methylimidazol-3-ium?
The InChIKey is INDFXCHYORWHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N2.C2F6NO4S2/c1-3-4-5-10-7-6-9(2)8-10;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h6-8H,3-5H2,1-2H3;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;1-butyl-3-methylimidazol-3-ium?
bis(trifluoromethylsulfonyl)azanide;1-butyl-3-methylimidazol-3-ium has a molecular weight of 419.37 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;1-butyl-3-methylimidazol-3-ium is sourced from PubChem (CID 11258643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).