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

C19H24B2F8N2S — CID 164517972

IUPAC2-(1-hexylpyridin-1-ium-4-yl)-3-methyl-1,3-benzothiazol-3-ium ditetrafluoroborate
SMILESCCCCCC[n+]1ccc(-c2sc3ccccc3[n+]2C)cc1.F[B-](F)(F)F.F[B-](F)(F)F
InChIInChI=1S/C19H24N2S.2BF4/c1-3-4-5-8-13-21-14-11-16(12-15-21)19-20(2)17-9-6-7-10-18(17)22-19;2*2-1(3,4)5/h6-7,9-12,14-15H,3-5,8,13H2,1-2H3;;/q+2;2*-1
InChIKeyHKZHNRRSGIEYGS-UHFFFAOYSA-N
MW486.09 g/mol
LogP6.86
Rot. Bonds6

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

2-(1-hexylpyridin-1-ium-4-yl)-3-methyl-1,3-benzothiazol-3-ium ditetrafluoroborate (PubChem CID 164517972) has the molecular formula C19H24B2F8N2S and a molecular weight of 486.09 g/mol. Its IUPAC name is 2-(1-hexylpyridin-1-ium-4-yl)-3-methyl-1,3-benzothiazol-3-ium ditetrafluoroborate.

Molecular Properties

Compound Name2-(1-hexylpyridin-1-ium-4-yl)-3-methyl-1,3-benzothiazol-3-ium ditetrafluoroborate
PubChem CID164517972
Molecular FormulaC19H24B2F8N2S
Molecular Weight486.09 g/mol
Exact Mass486.17
IUPAC Name2-(1-hexylpyridin-1-ium-4-yl)-3-methyl-1,3-benzothiazol-3-ium ditetrafluoroborate
SMILESCCCCCC[n+]1ccc(-c2sc3ccccc3[n+]2C)cc1.F[B-](F)(F)F.F[B-](F)(F)F
InChIInChI=1S/C19H24N2S.2BF4/c1-3-4-5-8-13-21-14-11-16(12-15-21)19-20(2)17-9-6-7-10-18(17)22-19;2*2-1(3,4)5/h6-7,9-12,14-15H,3-5,8,13H2,1-2H3;;/q+2;2*-1
InChIKeyHKZHNRRSGIEYGS-UHFFFAOYSA-N
XLogP6.86
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.09
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-tetradecyl-4-[1-[4-[4-(1-tetradecylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 102224171
1-butyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium
CID 102190926
1-dodecyl-4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium bromide
CID 54607465
1-butyl-4-(1-octadecylpyridin-1-ium-4-yl)pyridin-1-ium
CID 70694251
5-(1-hexylpyridin-1-ium-4-yl)-2-[5-(1-hexylpyridin-1-ium-4-yl)-1-methylpyridin-1-ium-2-yl]-1-methylpyridin-1-ium tetratetrafluoroborate
CID 153440343
1-methyl-4-(1-tetradecylpyridin-1-ium-4-yl)pyridin-1-ium
CID 3495746
1-methyl-4-(1-undecylpyridin-1-ium-4-yl)pyridin-1-ium
CID 68546640
1-pentyl-4-[1-(12-pyridin-1-ium-1-yldodecyl)pyridin-1-ium-4-yl]pyridin-1-ium
CID 102431156
1-butyl-4-phenylpyridin-1-ium
CID 14317875
11-[4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]undecane-1-thiol
CID 101273355
3-butoxy-2-phenyl-1,3-benzothiazol-3-ium
CID 58571772
1-ethyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium
CID 68551074

Frequently Asked Questions

What is the IUPAC name of 2-(1-hexylpyridin-1-ium-4-yl)-3-methyl-1,3-benzothiazol-3-ium ditetrafluoroborate?
The IUPAC name of 2-(1-hexylpyridin-1-ium-4-yl)-3-methyl-1,3-benzothiazol-3-ium ditetrafluoroborate (CID 164517972) is 2-(1-hexylpyridin-1-ium-4-yl)-3-methyl-1,3-benzothiazol-3-ium ditetrafluoroborate.
What is the SMILES notation for 2-(1-hexylpyridin-1-ium-4-yl)-3-methyl-1,3-benzothiazol-3-ium ditetrafluoroborate?
The canonical SMILES for 2-(1-hexylpyridin-1-ium-4-yl)-3-methyl-1,3-benzothiazol-3-ium ditetrafluoroborate is CCCCCC[n+]1ccc(-c2sc3ccccc3[n+]2C)cc1.F[B-](F)(F)F.F[B-](F)(F)F.
What is the InChIKey of 2-(1-hexylpyridin-1-ium-4-yl)-3-methyl-1,3-benzothiazol-3-ium ditetrafluoroborate?
The InChIKey is HKZHNRRSGIEYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2S.2BF4/c1-3-4-5-8-13-21-14-11-16(12-15-21)19-20(2)17-9-6-7-10-18(17)22-19;2*2-1(3,4)5/h6-7,9-12,14-15H,3-5,8,13H2,1-2H3;;/q+2;2*-1.
What are the key properties of 2-(1-hexylpyridin-1-ium-4-yl)-3-methyl-1,3-benzothiazol-3-ium ditetrafluoroborate?
2-(1-hexylpyridin-1-ium-4-yl)-3-methyl-1,3-benzothiazol-3-ium ditetrafluoroborate has a molecular weight of 486.09 g/mol, XLogP of 6.86, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hexylpyridin-1-ium-4-yl)-3-methyl-1,3-benzothiazol-3-ium ditetrafluoroborate is sourced from PubChem (CID 164517972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).