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

C16H22F12N6O8S4 — CID 139195180

IUPACbis(bis(trifluoromethylsulfonyl)azanide);bis(1-ethyl-3-methylimidazol-3-ium)
SMILESCCn1cc[n+](C)c1.CCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/2C6H11N2.2C2F6NO4S2/c2*1-3-8-5-4-7(2)6-8;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2*4-6H,3H2,1-2H3;;/q2*+1;2*-1
InChIKeyZOJLLQYHJNLPAY-UHFFFAOYSA-N
MW782.63 g/mol
LogP2.78
Rot. Bonds6

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

bis(bis(trifluoromethylsulfonyl)azanide);bis(1-ethyl-3-methylimidazol-3-ium) (PubChem CID 139195180) has the molecular formula C16H22F12N6O8S4 and a molecular weight of 782.63 g/mol. Its IUPAC name is bis(bis(trifluoromethylsulfonyl)azanide);bis(1-ethyl-3-methylimidazol-3-ium).

Molecular Properties

Compound Namebis(bis(trifluoromethylsulfonyl)azanide);bis(1-ethyl-3-methylimidazol-3-ium)
PubChem CID139195180
Molecular FormulaC16H22F12N6O8S4
Molecular Weight782.63 g/mol
Exact Mass782.02
IUPAC Namebis(bis(trifluoromethylsulfonyl)azanide);bis(1-ethyl-3-methylimidazol-3-ium)
SMILESCCn1cc[n+](C)c1.CCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/2C6H11N2.2C2F6NO4S2/c2*1-3-8-5-4-7(2)6-8;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2*4-6H,3H2,1-2H3;;/q2*+1;2*-1
InChIKeyZOJLLQYHJNLPAY-UHFFFAOYSA-N
XLogP2.78
TPSA182.38 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500782.63
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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(bis(trifluoromethylsulfonyl)azanide);bis(1-ethyl-3-methylimidazol-3-ium)?
The IUPAC name of bis(bis(trifluoromethylsulfonyl)azanide);bis(1-ethyl-3-methylimidazol-3-ium) (CID 139195180) is bis(bis(trifluoromethylsulfonyl)azanide);bis(1-ethyl-3-methylimidazol-3-ium).
What is the SMILES notation for bis(bis(trifluoromethylsulfonyl)azanide);bis(1-ethyl-3-methylimidazol-3-ium)?
The canonical SMILES for bis(bis(trifluoromethylsulfonyl)azanide);bis(1-ethyl-3-methylimidazol-3-ium) is CCn1cc[n+](C)c1.CCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(bis(trifluoromethylsulfonyl)azanide);bis(1-ethyl-3-methylimidazol-3-ium)?
The InChIKey is ZOJLLQYHJNLPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H11N2.2C2F6NO4S2/c2*1-3-8-5-4-7(2)6-8;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2*4-6H,3H2,1-2H3;;/q2*+1;2*-1.
What are the key properties of bis(bis(trifluoromethylsulfonyl)azanide);bis(1-ethyl-3-methylimidazol-3-ium)?
bis(bis(trifluoromethylsulfonyl)azanide);bis(1-ethyl-3-methylimidazol-3-ium) has a molecular weight of 782.63 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(bis(trifluoromethylsulfonyl)azanide);bis(1-ethyl-3-methylimidazol-3-ium) is sourced from PubChem (CID 139195180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).