bis(bis(trifluoromethylsulfonyl)azanide);1-methyl-3-[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium

C18H24F12N6O8S4 — CID 162393325

IUPACbis(bis(trifluoromethylsulfonyl)azanide);1-methyl-3-[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
SMILESC[n+]1ccn(CCCCCCn2cc[n+](C)c2)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/C14H24N4.2C2F6NO4S2/c1-15-9-11-17(13-15)7-5-3-4-6-8-18-12-10-16(2)14-18;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h9-14H,3-8H2,1-2H3;;/q+2;2*-1
InChIKeyKGGANSWOYHACKG-UHFFFAOYSA-N
MW808.67 g/mol
LogP3.32
Rot. Bonds11

About bis(bis(trifluoromethylsulfonyl)azanide);1-methyl-3-[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium

bis(bis(trifluoromethylsulfonyl)azanide);1-methyl-3-[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium (PubChem CID 162393325) has the molecular formula C18H24F12N6O8S4 and a molecular weight of 808.67 g/mol. Its IUPAC name is bis(bis(trifluoromethylsulfonyl)azanide);1-methyl-3-[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium.

Molecular Properties

Compound Namebis(bis(trifluoromethylsulfonyl)azanide);1-methyl-3-[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
PubChem CID162393325
Molecular FormulaC18H24F12N6O8S4
Molecular Weight808.67 g/mol
Exact Mass808.03
IUPAC Namebis(bis(trifluoromethylsulfonyl)azanide);1-methyl-3-[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
SMILESC[n+]1ccn(CCCCCCn2cc[n+](C)c2)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/C14H24N4.2C2F6NO4S2/c1-15-9-11-17(13-15)7-5-3-4-6-8-18-12-10-16(2)14-18;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h9-14H,3-8H2,1-2H3;;/q+2;2*-1
InChIKeyKGGANSWOYHACKG-UHFFFAOYSA-N
XLogP3.32
TPSA182.38 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500808.67
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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(bis(trifluoromethylsulfonyl)azanide);1-methyl-3-[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium?
The IUPAC name of bis(bis(trifluoromethylsulfonyl)azanide);1-methyl-3-[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium (CID 162393325) is bis(bis(trifluoromethylsulfonyl)azanide);1-methyl-3-[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium.
What is the SMILES notation for bis(bis(trifluoromethylsulfonyl)azanide);1-methyl-3-[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium?
The canonical SMILES for bis(bis(trifluoromethylsulfonyl)azanide);1-methyl-3-[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium is C[n+]1ccn(CCCCCCn2cc[n+](C)c2)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);1-methyl-3-[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium?
The InChIKey is KGGANSWOYHACKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4.2C2F6NO4S2/c1-15-9-11-17(13-15)7-5-3-4-6-8-18-12-10-16(2)14-18;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h9-14H,3-8H2,1-2H3;;/q+2;2*-1.
What are the key properties of bis(bis(trifluoromethylsulfonyl)azanide);1-methyl-3-[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium?
bis(bis(trifluoromethylsulfonyl)azanide);1-methyl-3-[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium has a molecular weight of 808.67 g/mol, XLogP of 3.32, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(bis(trifluoromethylsulfonyl)azanide);1-methyl-3-[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium is sourced from PubChem (CID 162393325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).