3-methyl-2-(1-phenylpyridin-1-ium-4-yl)-1,3-benzothiazol-3-ium ditetrafluoroborate

C19H16B2F8N2S — CID 164517986

IUPAC3-methyl-2-(1-phenylpyridin-1-ium-4-yl)-1,3-benzothiazol-3-ium ditetrafluoroborate
SMILESC[n+]1c(-c2cc[n+](-c3ccccc3)cc2)sc2ccccc21.F[B-](F)(F)F.F[B-](F)(F)F
InChIInChI=1S/C19H16N2S.2BF4/c1-20-17-9-5-6-10-18(17)22-19(20)15-11-13-21(14-12-15)16-7-3-2-4-8-16;2*2-1(3,4)5/h2-14H,1H3;;/q+2;2*-1
InChIKeyTZHDOTQFVMHKNI-UHFFFAOYSA-N
MW478.03 g/mol
LogP6.27
Rot. Bonds2

About 3-methyl-2-(1-phenylpyridin-1-ium-4-yl)-1,3-benzothiazol-3-ium ditetrafluoroborate

3-methyl-2-(1-phenylpyridin-1-ium-4-yl)-1,3-benzothiazol-3-ium ditetrafluoroborate (PubChem CID 164517986) has the molecular formula C19H16B2F8N2S and a molecular weight of 478.03 g/mol. Its IUPAC name is 3-methyl-2-(1-phenylpyridin-1-ium-4-yl)-1,3-benzothiazol-3-ium ditetrafluoroborate.

Molecular Properties

Compound Name3-methyl-2-(1-phenylpyridin-1-ium-4-yl)-1,3-benzothiazol-3-ium ditetrafluoroborate
PubChem CID164517986
Molecular FormulaC19H16B2F8N2S
Molecular Weight478.03 g/mol
Exact Mass478.11
IUPAC Name3-methyl-2-(1-phenylpyridin-1-ium-4-yl)-1,3-benzothiazol-3-ium ditetrafluoroborate
SMILESC[n+]1c(-c2cc[n+](-c3ccccc3)cc2)sc2ccccc21.F[B-](F)(F)F.F[B-](F)(F)F
InChIInChI=1S/C19H16N2S.2BF4/c1-20-17-9-5-6-10-18(17)22-19(20)15-11-13-21(14-12-15)16-7-3-2-4-8-16;2*2-1(3,4)5/h2-14H,1H3;;/q+2;2*-1
InChIKeyTZHDOTQFVMHKNI-UHFFFAOYSA-N
XLogP6.27
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.03
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(1-phenylpyridin-1-ium-4-yl)-1,3-benzothiazol-3-ium ditetrafluoroborate?
The IUPAC name of 3-methyl-2-(1-phenylpyridin-1-ium-4-yl)-1,3-benzothiazol-3-ium ditetrafluoroborate (CID 164517986) is 3-methyl-2-(1-phenylpyridin-1-ium-4-yl)-1,3-benzothiazol-3-ium ditetrafluoroborate.
What is the SMILES notation for 3-methyl-2-(1-phenylpyridin-1-ium-4-yl)-1,3-benzothiazol-3-ium ditetrafluoroborate?
The canonical SMILES for 3-methyl-2-(1-phenylpyridin-1-ium-4-yl)-1,3-benzothiazol-3-ium ditetrafluoroborate is C[n+]1c(-c2cc[n+](-c3ccccc3)cc2)sc2ccccc21.F[B-](F)(F)F.F[B-](F)(F)F.
What is the InChIKey of 3-methyl-2-(1-phenylpyridin-1-ium-4-yl)-1,3-benzothiazol-3-ium ditetrafluoroborate?
The InChIKey is TZHDOTQFVMHKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2S.2BF4/c1-20-17-9-5-6-10-18(17)22-19(20)15-11-13-21(14-12-15)16-7-3-2-4-8-16;2*2-1(3,4)5/h2-14H,1H3;;/q+2;2*-1.
What are the key properties of 3-methyl-2-(1-phenylpyridin-1-ium-4-yl)-1,3-benzothiazol-3-ium ditetrafluoroborate?
3-methyl-2-(1-phenylpyridin-1-ium-4-yl)-1,3-benzothiazol-3-ium ditetrafluoroborate has a molecular weight of 478.03 g/mol, XLogP of 6.27, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(1-phenylpyridin-1-ium-4-yl)-1,3-benzothiazol-3-ium ditetrafluoroborate is sourced from PubChem (CID 164517986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).