1-methyl-3-[4-(3-methylimidazol-3-ium-1-yl)butyl]imidazol-1-ium;bis(trifluoromethanesulfonate)

C14H20F6N4O6S2 — CID 139194927

IUPAC1-methyl-3-[4-(3-methylimidazol-3-ium-1-yl)butyl]imidazol-1-ium;bis(trifluoromethanesulfonate)
SMILESC[n+]1ccn(CCCCn2cc[n+](C)c2)c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H20N4.2CHF3O3S/c1-13-7-9-15(11-13)5-3-4-6-16-10-8-14(2)12-16;2*2-1(3,4)8(5,6)7/h7-12H,3-6H2,1-2H3;2*(H,5,6,7)/q+2;;/p-2
InChIKeyWPULZYOTRZVBAN-UHFFFAOYSA-L
MW518.46 g/mol
LogP0.52
Rot. Bonds5

About 1-methyl-3-[4-(3-methylimidazol-3-ium-1-yl)butyl]imidazol-1-ium;bis(trifluoromethanesulfonate)

1-methyl-3-[4-(3-methylimidazol-3-ium-1-yl)butyl]imidazol-1-ium;bis(trifluoromethanesulfonate) (PubChem CID 139194927) has the molecular formula C14H20F6N4O6S2 and a molecular weight of 518.46 g/mol. Its IUPAC name is 1-methyl-3-[4-(3-methylimidazol-3-ium-1-yl)butyl]imidazol-1-ium;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name1-methyl-3-[4-(3-methylimidazol-3-ium-1-yl)butyl]imidazol-1-ium;bis(trifluoromethanesulfonate)
PubChem CID139194927
Molecular FormulaC14H20F6N4O6S2
Molecular Weight518.46 g/mol
Exact Mass518.07
IUPAC Name1-methyl-3-[4-(3-methylimidazol-3-ium-1-yl)butyl]imidazol-1-ium;bis(trifluoromethanesulfonate)
SMILESC[n+]1ccn(CCCCn2cc[n+](C)c2)c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H20N4.2CHF3O3S/c1-13-7-9-15(11-13)5-3-4-6-16-10-8-14(2)12-16;2*2-1(3,4)8(5,6)7/h7-12H,3-6H2,1-2H3;2*(H,5,6,7)/q+2;;/p-2
InChIKeyWPULZYOTRZVBAN-UHFFFAOYSA-L
XLogP0.52
TPSA132.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.46
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-(3-methylimidazol-3-ium-1-yl)butyl]imidazol-1-ium;bis(trifluoromethanesulfonate)?
The IUPAC name of 1-methyl-3-[4-(3-methylimidazol-3-ium-1-yl)butyl]imidazol-1-ium;bis(trifluoromethanesulfonate) (CID 139194927) is 1-methyl-3-[4-(3-methylimidazol-3-ium-1-yl)butyl]imidazol-1-ium;bis(trifluoromethanesulfonate).
What is the SMILES notation for 1-methyl-3-[4-(3-methylimidazol-3-ium-1-yl)butyl]imidazol-1-ium;bis(trifluoromethanesulfonate)?
The canonical SMILES for 1-methyl-3-[4-(3-methylimidazol-3-ium-1-yl)butyl]imidazol-1-ium;bis(trifluoromethanesulfonate) is C[n+]1ccn(CCCCn2cc[n+](C)c2)c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-methyl-3-[4-(3-methylimidazol-3-ium-1-yl)butyl]imidazol-1-ium;bis(trifluoromethanesulfonate)?
The InChIKey is WPULZYOTRZVBAN-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H20N4.2CHF3O3S/c1-13-7-9-15(11-13)5-3-4-6-16-10-8-14(2)12-16;2*2-1(3,4)8(5,6)7/h7-12H,3-6H2,1-2H3;2*(H,5,6,7)/q+2;;/p-2.
What are the key properties of 1-methyl-3-[4-(3-methylimidazol-3-ium-1-yl)butyl]imidazol-1-ium;bis(trifluoromethanesulfonate)?
1-methyl-3-[4-(3-methylimidazol-3-ium-1-yl)butyl]imidazol-1-ium;bis(trifluoromethanesulfonate) has a molecular weight of 518.46 g/mol, XLogP of 0.52, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-(3-methylimidazol-3-ium-1-yl)butyl]imidazol-1-ium;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139194927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).