1-benzyl-3-butylimidazol-1-ium;trifluoromethanesulfonate

C15H19F3N2O3S — CID 171853577

IUPAC1-benzyl-3-butylimidazol-1-ium;trifluoromethanesulfonate
SMILESCCCCn1cc[n+](Cc2ccccc2)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H19N2.CHF3O3S/c1-2-3-9-15-10-11-16(13-15)12-14-7-5-4-6-8-14;2-1(3,4)8(5,6)7/h4-8,10-11,13H,2-3,9,12H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyAXGOLDAAONPISA-UHFFFAOYSA-M
MW364.39 g/mol
LogP2.68
Rot. Bonds5

About 1-benzyl-3-butylimidazol-1-ium;trifluoromethanesulfonate

1-benzyl-3-butylimidazol-1-ium;trifluoromethanesulfonate (PubChem CID 171853577) has the molecular formula C15H19F3N2O3S and a molecular weight of 364.39 g/mol. Its IUPAC name is 1-benzyl-3-butylimidazol-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-benzyl-3-butylimidazol-1-ium;trifluoromethanesulfonate
PubChem CID171853577
Molecular FormulaC15H19F3N2O3S
Molecular Weight364.39 g/mol
Exact Mass364.11
IUPAC Name1-benzyl-3-butylimidazol-1-ium;trifluoromethanesulfonate
SMILESCCCCn1cc[n+](Cc2ccccc2)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H19N2.CHF3O3S/c1-2-3-9-15-10-11-16(13-15)12-14-7-5-4-6-8-14;2-1(3,4)8(5,6)7/h4-8,10-11,13H,2-3,9,12H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyAXGOLDAAONPISA-UHFFFAOYSA-M
XLogP2.68
TPSA66.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

1-benzyl-3-heptylimidazol-1-ium
CID 87809088
1-benzyl-3-pentadecylimidazol-1-ium
CID 87812078
1,3-dibutylimidazol-1-ium;trifluoromethanesulfonate
CID 139468131
1-benzyl-3-propylimidazol-1-ium
CID 87808190
1-benzyl-3-dodecylimidazol-1-ium;2-ethylhexanoate
CID 156821816
1-butyl-3-[[10-[(3-butylimidazol-1-ium-1-yl)methyl]anthracen-9-yl]methyl]imidazol-3-ium
CID 102468298
1-butyl-3-[[2-[(3-butylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium dihexafluorophosphate
CID 139239498
4-(3-benzylimidazol-3-ium-1-yl)butan-1-amine bromide
CID 87121283
3-(3-benzylimidazol-3-ium-1-yl)propan-1-amine;3-(3-ethylimidazol-1-ium-1-yl)propan-1-amine;dibromide
CID 159249638
1-propyl-3-[[4-[(3-propylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium
CID 139081696
4-(3-hexylimidazol-3-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate
CID 11339599
1-butyl-3-decylimidazol-3-ium;hydrogen sulfate
CID 168720001

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-butylimidazol-1-ium;trifluoromethanesulfonate?
The IUPAC name of 1-benzyl-3-butylimidazol-1-ium;trifluoromethanesulfonate (CID 171853577) is 1-benzyl-3-butylimidazol-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1-benzyl-3-butylimidazol-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 1-benzyl-3-butylimidazol-1-ium;trifluoromethanesulfonate is CCCCn1cc[n+](Cc2ccccc2)c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-benzyl-3-butylimidazol-1-ium;trifluoromethanesulfonate?
The InChIKey is AXGOLDAAONPISA-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H19N2.CHF3O3S/c1-2-3-9-15-10-11-16(13-15)12-14-7-5-4-6-8-14;2-1(3,4)8(5,6)7/h4-8,10-11,13H,2-3,9,12H2,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1-benzyl-3-butylimidazol-1-ium;trifluoromethanesulfonate?
1-benzyl-3-butylimidazol-1-ium;trifluoromethanesulfonate has a molecular weight of 364.39 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-butylimidazol-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 171853577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).