bis(1-methyl-3-tetradecylimidazol-1-ium);bis(trifluoromethanesulfonate)

C38H70F6N4O6S2 — CID 139124782

IUPACbis(1-methyl-3-tetradecylimidazol-1-ium);bis(trifluoromethanesulfonate)
SMILESCCCCCCCCCCCCCCn1cc[n+](C)c1.CCCCCCCCCCCCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/2C18H35N2.2CHF3O3S/c2*1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-17-16-19(2)18-20;2*2-1(3,4)8(5,6)7/h2*16-18H,3-15H2,1-2H3;2*(H,5,6,7)/q2*+1;;/p-2
InChIKeySJXOVQADQNSMQZ-UHFFFAOYSA-L
MW857.12 g/mol
LogP10.13
Rot. Bonds26

About bis(1-methyl-3-tetradecylimidazol-1-ium);bis(trifluoromethanesulfonate)

bis(1-methyl-3-tetradecylimidazol-1-ium);bis(trifluoromethanesulfonate) (PubChem CID 139124782) has the molecular formula C38H70F6N4O6S2 and a molecular weight of 857.12 g/mol. Its IUPAC name is bis(1-methyl-3-tetradecylimidazol-1-ium);bis(trifluoromethanesulfonate).

Molecular Properties

Compound Namebis(1-methyl-3-tetradecylimidazol-1-ium);bis(trifluoromethanesulfonate)
PubChem CID139124782
Molecular FormulaC38H70F6N4O6S2
Molecular Weight857.12 g/mol
Exact Mass856.46
IUPAC Namebis(1-methyl-3-tetradecylimidazol-1-ium);bis(trifluoromethanesulfonate)
SMILESCCCCCCCCCCCCCCn1cc[n+](C)c1.CCCCCCCCCCCCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/2C18H35N2.2CHF3O3S/c2*1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-17-16-19(2)18-20;2*2-1(3,4)8(5,6)7/h2*16-18H,3-15H2,1-2H3;2*(H,5,6,7)/q2*+1;;/p-2
InChIKeySJXOVQADQNSMQZ-UHFFFAOYSA-L
XLogP10.13
TPSA132.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.12
LogP ≤ 510.13
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 bis(1-methyl-3-tetradecylimidazol-1-ium);bis(trifluoromethanesulfonate)?
The IUPAC name of bis(1-methyl-3-tetradecylimidazol-1-ium);bis(trifluoromethanesulfonate) (CID 139124782) is bis(1-methyl-3-tetradecylimidazol-1-ium);bis(trifluoromethanesulfonate).
What is the SMILES notation for bis(1-methyl-3-tetradecylimidazol-1-ium);bis(trifluoromethanesulfonate)?
The canonical SMILES for bis(1-methyl-3-tetradecylimidazol-1-ium);bis(trifluoromethanesulfonate) is CCCCCCCCCCCCCCn1cc[n+](C)c1.CCCCCCCCCCCCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of bis(1-methyl-3-tetradecylimidazol-1-ium);bis(trifluoromethanesulfonate)?
The InChIKey is SJXOVQADQNSMQZ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H35N2.2CHF3O3S/c2*1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-17-16-19(2)18-20;2*2-1(3,4)8(5,6)7/h2*16-18H,3-15H2,1-2H3;2*(H,5,6,7)/q2*+1;;/p-2.
What are the key properties of bis(1-methyl-3-tetradecylimidazol-1-ium);bis(trifluoromethanesulfonate)?
bis(1-methyl-3-tetradecylimidazol-1-ium);bis(trifluoromethanesulfonate) has a molecular weight of 857.12 g/mol, XLogP of 10.13, 26 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-methyl-3-tetradecylimidazol-1-ium);bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139124782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).