1-[1,3-bis(2-hydroxyethyl)imidazol-1-ium-2-yl]ethanol;trifluoromethanesulfonate

C10H17F3N2O6S — CID 175401122

IUPAC1-[1,3-bis(2-hydroxyethyl)imidazol-1-ium-2-yl]ethanol;trifluoromethanesulfonate
SMILESCC(O)c1n(CCO)cc[n+]1CCO.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C9H17N2O3.CHF3O3S/c1-8(14)9-10(4-6-12)2-3-11(9)5-7-13;2-1(3,4)8(5,6)7/h2-3,8,12-14H,4-7H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyMIFLNUNWTZAUQF-UHFFFAOYSA-M
MW350.32 g/mol
LogP-1.14
Rot. Bonds5

About 1-[1,3-bis(2-hydroxyethyl)imidazol-1-ium-2-yl]ethanol;trifluoromethanesulfonate

1-[1,3-bis(2-hydroxyethyl)imidazol-1-ium-2-yl]ethanol;trifluoromethanesulfonate (PubChem CID 175401122) has the molecular formula C10H17F3N2O6S and a molecular weight of 350.32 g/mol. Its IUPAC name is 1-[1,3-bis(2-hydroxyethyl)imidazol-1-ium-2-yl]ethanol;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-[1,3-bis(2-hydroxyethyl)imidazol-1-ium-2-yl]ethanol;trifluoromethanesulfonate
PubChem CID175401122
Molecular FormulaC10H17F3N2O6S
Molecular Weight350.32 g/mol
Exact Mass350.08
IUPAC Name1-[1,3-bis(2-hydroxyethyl)imidazol-1-ium-2-yl]ethanol;trifluoromethanesulfonate
SMILESCC(O)c1n(CCO)cc[n+]1CCO.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C9H17N2O3.CHF3O3S/c1-8(14)9-10(4-6-12)2-3-11(9)5-7-13;2-1(3,4)8(5,6)7/h2-3,8,12-14H,4-7H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyMIFLNUNWTZAUQF-UHFFFAOYSA-M
XLogP-1.14
TPSA126.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.32
LogP ≤ 5-1.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 1-[1,3-bis(2-hydroxyethyl)imidazol-1-ium-2-yl]ethanol;trifluoromethanesulfonate?
The IUPAC name of 1-[1,3-bis(2-hydroxyethyl)imidazol-1-ium-2-yl]ethanol;trifluoromethanesulfonate (CID 175401122) is 1-[1,3-bis(2-hydroxyethyl)imidazol-1-ium-2-yl]ethanol;trifluoromethanesulfonate.
What is the SMILES notation for 1-[1,3-bis(2-hydroxyethyl)imidazol-1-ium-2-yl]ethanol;trifluoromethanesulfonate?
The canonical SMILES for 1-[1,3-bis(2-hydroxyethyl)imidazol-1-ium-2-yl]ethanol;trifluoromethanesulfonate is CC(O)c1n(CCO)cc[n+]1CCO.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-[1,3-bis(2-hydroxyethyl)imidazol-1-ium-2-yl]ethanol;trifluoromethanesulfonate?
The InChIKey is MIFLNUNWTZAUQF-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H17N2O3.CHF3O3S/c1-8(14)9-10(4-6-12)2-3-11(9)5-7-13;2-1(3,4)8(5,6)7/h2-3,8,12-14H,4-7H2,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1-[1,3-bis(2-hydroxyethyl)imidazol-1-ium-2-yl]ethanol;trifluoromethanesulfonate?
1-[1,3-bis(2-hydroxyethyl)imidazol-1-ium-2-yl]ethanol;trifluoromethanesulfonate has a molecular weight of 350.32 g/mol, XLogP of -1.14, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-bis(2-hydroxyethyl)imidazol-1-ium-2-yl]ethanol;trifluoromethanesulfonate is sourced from PubChem (CID 175401122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).