(1-methyl-3,6-dihydro-2H-pyridine-2,6-diid-4-yl) trifluoromethanesulfonate;tungsten(2+)

C7H8F3NO3SW — CID 21132335

IUPAC(1-methyl-3,6-dihydro-2H-pyridine-2,6-diid-4-yl) trifluoromethanesulfonate;tungsten(2+)
SMILESCN1[CH-]C=C(OS(=O)(=O)C(F)(F)F)C[CH-]1.[W+2]
InChIInChI=1S/C7H8F3NO3S.W/c1-11-4-2-6(3-5-11)14-15(12,13)7(8,9)10;/h2,4-5H,3H2,1H3;/q-2;+2
InChIKeyJQAJCUGECHLBPN-UHFFFAOYSA-N
MW427.05 g/mol
LogP1.39
Rot. Bonds2

About (1-methyl-3,6-dihydro-2H-pyridine-2,6-diid-4-yl) trifluoromethanesulfonate;tungsten(2+)

(1-methyl-3,6-dihydro-2H-pyridine-2,6-diid-4-yl) trifluoromethanesulfonate;tungsten(2+) (PubChem CID 21132335) has the molecular formula C7H8F3NO3SW and a molecular weight of 427.05 g/mol. Its IUPAC name is (1-methyl-3,6-dihydro-2H-pyridine-2,6-diid-4-yl) trifluoromethanesulfonate;tungsten(2+).

Molecular Properties

Compound Name(1-methyl-3,6-dihydro-2H-pyridine-2,6-diid-4-yl) trifluoromethanesulfonate;tungsten(2+)
PubChem CID21132335
Molecular FormulaC7H8F3NO3SW
Molecular Weight427.05 g/mol
Exact Mass426.97
IUPAC Name(1-methyl-3,6-dihydro-2H-pyridine-2,6-diid-4-yl) trifluoromethanesulfonate;tungsten(2+)
SMILESCN1[CH-]C=C(OS(=O)(=O)C(F)(F)F)C[CH-]1.[W+2]
InChIInChI=1S/C7H8F3NO3S.W/c1-11-4-2-6(3-5-11)14-15(12,13)7(8,9)10;/h2,4-5H,3H2,1H3;/q-2;+2
InChIKeyJQAJCUGECHLBPN-UHFFFAOYSA-N
XLogP1.39
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.05
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-methyl-3,6-dihydro-2H-pyridine-2,6-diid-4-yl) trifluoromethanesulfonate;tungsten(2+)?
The IUPAC name of (1-methyl-3,6-dihydro-2H-pyridine-2,6-diid-4-yl) trifluoromethanesulfonate;tungsten(2+) (CID 21132335) is (1-methyl-3,6-dihydro-2H-pyridine-2,6-diid-4-yl) trifluoromethanesulfonate;tungsten(2+).
What is the SMILES notation for (1-methyl-3,6-dihydro-2H-pyridine-2,6-diid-4-yl) trifluoromethanesulfonate;tungsten(2+)?
The canonical SMILES for (1-methyl-3,6-dihydro-2H-pyridine-2,6-diid-4-yl) trifluoromethanesulfonate;tungsten(2+) is CN1[CH-]C=C(OS(=O)(=O)C(F)(F)F)C[CH-]1.[W+2].
What is the InChIKey of (1-methyl-3,6-dihydro-2H-pyridine-2,6-diid-4-yl) trifluoromethanesulfonate;tungsten(2+)?
The InChIKey is JQAJCUGECHLBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3NO3S.W/c1-11-4-2-6(3-5-11)14-15(12,13)7(8,9)10;/h2,4-5H,3H2,1H3;/q-2;+2.
What are the key properties of (1-methyl-3,6-dihydro-2H-pyridine-2,6-diid-4-yl) trifluoromethanesulfonate;tungsten(2+)?
(1-methyl-3,6-dihydro-2H-pyridine-2,6-diid-4-yl) trifluoromethanesulfonate;tungsten(2+) has a molecular weight of 427.05 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-3,6-dihydro-2H-pyridine-2,6-diid-4-yl) trifluoromethanesulfonate;tungsten(2+) is sourced from PubChem (CID 21132335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).