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

C20H30F12N6O8S4 — CID 131725277

IUPACbis(bis(trifluoromethylsulfonyl)azanide);bis(1-butyl-3-methylimidazol-3-ium)
SMILESCCCCn1cc[n+](C)c1.CCCCn1cc[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/2C8H15N2.2C2F6NO4S2/c2*1-3-4-5-10-7-6-9(2)8-10;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2*6-8H,3-5H2,1-2H3;;/q2*+1;2*-1
InChIKeyZNMCPMGVADPPIW-UHFFFAOYSA-N
MW838.74 g/mol
LogP4.34
Rot. Bonds10

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

bis(bis(trifluoromethylsulfonyl)azanide);bis(1-butyl-3-methylimidazol-3-ium) (PubChem CID 131725277) has the molecular formula C20H30F12N6O8S4 and a molecular weight of 838.74 g/mol. Its IUPAC name is bis(bis(trifluoromethylsulfonyl)azanide);bis(1-butyl-3-methylimidazol-3-ium).

Molecular Properties

Compound Namebis(bis(trifluoromethylsulfonyl)azanide);bis(1-butyl-3-methylimidazol-3-ium)
PubChem CID131725277
Molecular FormulaC20H30F12N6O8S4
Molecular Weight838.74 g/mol
Exact Mass838.08
IUPAC Namebis(bis(trifluoromethylsulfonyl)azanide);bis(1-butyl-3-methylimidazol-3-ium)
SMILESCCCCn1cc[n+](C)c1.CCCCn1cc[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/2C8H15N2.2C2F6NO4S2/c2*1-3-4-5-10-7-6-9(2)8-10;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2*6-8H,3-5H2,1-2H3;;/q2*+1;2*-1
InChIKeyZNMCPMGVADPPIW-UHFFFAOYSA-N
XLogP4.34
TPSA182.38 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500838.74
LogP ≤ 54.34
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-butyl-3-methylimidazol-3-ium)?
The IUPAC name of bis(bis(trifluoromethylsulfonyl)azanide);bis(1-butyl-3-methylimidazol-3-ium) (CID 131725277) is bis(bis(trifluoromethylsulfonyl)azanide);bis(1-butyl-3-methylimidazol-3-ium).
What is the SMILES notation for bis(bis(trifluoromethylsulfonyl)azanide);bis(1-butyl-3-methylimidazol-3-ium)?
The canonical SMILES for bis(bis(trifluoromethylsulfonyl)azanide);bis(1-butyl-3-methylimidazol-3-ium) is CCCCn1cc[n+](C)c1.CCCCn1cc[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-butyl-3-methylimidazol-3-ium)?
The InChIKey is ZNMCPMGVADPPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H15N2.2C2F6NO4S2/c2*1-3-4-5-10-7-6-9(2)8-10;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2*6-8H,3-5H2,1-2H3;;/q2*+1;2*-1.
What are the key properties of bis(bis(trifluoromethylsulfonyl)azanide);bis(1-butyl-3-methylimidazol-3-ium)?
bis(bis(trifluoromethylsulfonyl)azanide);bis(1-butyl-3-methylimidazol-3-ium) has a molecular weight of 838.74 g/mol, XLogP of 4.34, 10 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-butyl-3-methylimidazol-3-ium) is sourced from PubChem (CID 131725277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).