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

C34H46B4F16N4 — CID 153440343

IUPAC5-(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
SMILESCCCCCC[n+]1ccc(-c2ccc(-c3ccc(-c4cc[n+](CCCCCC)cc4)c[n+]3C)[n+](C)c2)cc1.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F
InChIInChI=1S/C34H46N4.4BF4/c1-5-7-9-11-21-37-23-17-29(18-24-37)31-13-15-33(35(3)27-31)34-16-14-32(28-36(34)4)30-19-25-38(26-20-30)22-12-10-8-6-2;4*2-1(3,4)5/h13-20,23-28H,5-12,21-22H2,1-4H3;;;;/q+4;4*-1
InChIKeyFOGJHHOTBJQYKN-UHFFFAOYSA-N
MW857.99 g/mol
LogP11.27
Rot. Bonds13

About 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

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 (PubChem CID 153440343) has the molecular formula C34H46B4F16N4 and a molecular weight of 857.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID153440343
Molecular FormulaC34H46B4F16N4
Molecular Weight857.99 g/mol
Exact Mass858.38
IUPAC Name5-(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
SMILESCCCCCC[n+]1ccc(-c2ccc(-c3ccc(-c4cc[n+](CCCCCC)cc4)c[n+]3C)[n+](C)c2)cc1.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F
InChIInChI=1S/C34H46N4.4BF4/c1-5-7-9-11-21-37-23-17-29(18-24-37)31-13-15-33(35(3)27-31)34-16-14-32(28-36(34)4)30-19-25-38(26-20-30)22-12-10-8-6-2;4*2-1(3,4)5/h13-20,23-28H,5-12,21-22H2,1-4H3;;;;/q+4;4*-1
InChIKeyFOGJHHOTBJQYKN-UHFFFAOYSA-N
XLogP11.27
TPSA15.52 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.99
LogP ≤ 511.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Launch Full Analysis

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
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
methanesulfonate;1-octyl-4-(1-octylpyridin-1-ium-4-yl)pyridin-1-ium
CID 71429108
1-hexyl-4-(1-hexylpyridin-1-ium-4-yl)pyridin-1-ium;methanesulfonate
CID 71429109
1-ethyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium
CID 68551074
1,4-bis(1-hexylpyridin-1-ium-4-yl)-2,6-bis(4-methylphenyl)pyridin-1-ium tritetrafluoroborate
CID 140885435
1-pentyl-4-[1-(12-pyridin-1-ium-1-yldodecyl)pyridin-1-ium-4-yl]pyridin-1-ium
CID 102431156
11-[4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]undecane-1-thiol
CID 101273355

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCC[n+]1ccc(-c2ccc(-c3ccc(-c4cc[n+](CCCCCC)cc4)c[n+]3C)[n+](C)c2)cc1.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.
What is the InChIKey of 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?
The InChIKey is FOGJHHOTBJQYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N4.4BF4/c1-5-7-9-11-21-37-23-17-29(18-24-37)31-13-15-33(35(3)27-31)34-16-14-32(28-36(34)4)30-19-25-38(26-20-30)22-12-10-8-6-2;4*2-1(3,4)5/h13-20,23-28H,5-12,21-22H2,1-4H3;;;;/q+4;4*-1.
What are the key properties of 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?
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 has a molecular weight of 857.99 g/mol, XLogP of 11.27, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153440343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).