N,3-dimethyl-N-(oxan-4-yl)imidazol-3-ium-1-sulfonamide;trifluoromethanesulfonate

C11H18F3N3O6S2 — CID 86634169

IUPACN,3-dimethyl-N-(oxan-4-yl)imidazol-3-ium-1-sulfonamide;trifluoromethanesulfonate
SMILESCN(C1CCOCC1)S(=O)(=O)n1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C10H18N3O3S.CHF3O3S/c1-11-5-6-13(9-11)17(14,15)12(2)10-3-7-16-8-4-10;2-1(3,4)8(5,6)7/h5-6,9-10H,3-4,7-8H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyXUGASXORVLEWQQ-UHFFFAOYSA-M
MW409.41 g/mol
LogP-0.43
Rot. Bonds3

About N,3-dimethyl-N-(oxan-4-yl)imidazol-3-ium-1-sulfonamide;trifluoromethanesulfonate

N,3-dimethyl-N-(oxan-4-yl)imidazol-3-ium-1-sulfonamide;trifluoromethanesulfonate (PubChem CID 86634169) has the molecular formula C11H18F3N3O6S2 and a molecular weight of 409.41 g/mol. Its IUPAC name is N,3-dimethyl-N-(oxan-4-yl)imidazol-3-ium-1-sulfonamide;trifluoromethanesulfonate.

Molecular Properties

Compound NameN,3-dimethyl-N-(oxan-4-yl)imidazol-3-ium-1-sulfonamide;trifluoromethanesulfonate
PubChem CID86634169
Molecular FormulaC11H18F3N3O6S2
Molecular Weight409.41 g/mol
Exact Mass409.06
IUPAC NameN,3-dimethyl-N-(oxan-4-yl)imidazol-3-ium-1-sulfonamide;trifluoromethanesulfonate
SMILESCN(C1CCOCC1)S(=O)(=O)n1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C10H18N3O3S.CHF3O3S/c1-11-5-6-13(9-11)17(14,15)12(2)10-3-7-16-8-4-10;2-1(3,4)8(5,6)7/h5-6,9-10H,3-4,7-8H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyXUGASXORVLEWQQ-UHFFFAOYSA-M
XLogP-0.43
TPSA112.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 5-0.43
H-Bond Donors ≤ 50
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 N,3-dimethyl-N-(oxan-4-yl)imidazol-3-ium-1-sulfonamide;trifluoromethanesulfonate?
The IUPAC name of N,3-dimethyl-N-(oxan-4-yl)imidazol-3-ium-1-sulfonamide;trifluoromethanesulfonate (CID 86634169) is N,3-dimethyl-N-(oxan-4-yl)imidazol-3-ium-1-sulfonamide;trifluoromethanesulfonate.
What is the SMILES notation for N,3-dimethyl-N-(oxan-4-yl)imidazol-3-ium-1-sulfonamide;trifluoromethanesulfonate?
The canonical SMILES for N,3-dimethyl-N-(oxan-4-yl)imidazol-3-ium-1-sulfonamide;trifluoromethanesulfonate is CN(C1CCOCC1)S(=O)(=O)n1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of N,3-dimethyl-N-(oxan-4-yl)imidazol-3-ium-1-sulfonamide;trifluoromethanesulfonate?
The InChIKey is XUGASXORVLEWQQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H18N3O3S.CHF3O3S/c1-11-5-6-13(9-11)17(14,15)12(2)10-3-7-16-8-4-10;2-1(3,4)8(5,6)7/h5-6,9-10H,3-4,7-8H2,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of N,3-dimethyl-N-(oxan-4-yl)imidazol-3-ium-1-sulfonamide;trifluoromethanesulfonate?
N,3-dimethyl-N-(oxan-4-yl)imidazol-3-ium-1-sulfonamide;trifluoromethanesulfonate has a molecular weight of 409.41 g/mol, XLogP of -0.43, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-N-(oxan-4-yl)imidazol-3-ium-1-sulfonamide;trifluoromethanesulfonate is sourced from PubChem (CID 86634169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).