4-methyl-1-[2-(4-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;1,4,7,10,13,16,19,22-octaoxacyclotetracosane;ditetrafluoroborate

C30H50B2F8N2O8 — CID 11556752

IUPAC4-methyl-1-[2-(4-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;1,4,7,10,13,16,19,22-octaoxacyclotetracosane;ditetrafluoroborate
SMILESC1COCCOCCOCCOCCOCCOCCOCCO1.Cc1cc[n+](CC[n+]2ccc(C)cc2)cc1.F[B-](F)(F)F.F[B-](F)(F)F
InChIInChI=1S/C16H32O8.C14H18N2.2BF4/c1-2-18-5-6-20-9-10-22-13-14-24-16-15-23-12-11-21-8-7-19-4-3-17-1;1-13-3-7-15(8-4-13)11-12-16-9-5-14(2)6-10-16;2*2-1(3,4)5/h1-16H2;3-10H,11-12H2,1-2H3;;/q;+2;2*-1
InChIKeyIPOYOGOKWYUINZ-UHFFFAOYSA-N
MW740.34 g/mol
LogP4.31
Rot. Bonds3

About 4-methyl-1-[2-(4-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;1,4,7,10,13,16,19,22-octaoxacyclotetracosane;ditetrafluoroborate

4-methyl-1-[2-(4-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;1,4,7,10,13,16,19,22-octaoxacyclotetracosane;ditetrafluoroborate (PubChem CID 11556752) has the molecular formula C30H50B2F8N2O8 and a molecular weight of 740.34 g/mol. Its IUPAC name is 4-methyl-1-[2-(4-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;1,4,7,10,13,16,19,22-octaoxacyclotetracosane;ditetrafluoroborate.

Molecular Properties

Compound Name4-methyl-1-[2-(4-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;1,4,7,10,13,16,19,22-octaoxacyclotetracosane;ditetrafluoroborate
PubChem CID11556752
Molecular FormulaC30H50B2F8N2O8
Molecular Weight740.34 g/mol
Exact Mass740.36
IUPAC Name4-methyl-1-[2-(4-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;1,4,7,10,13,16,19,22-octaoxacyclotetracosane;ditetrafluoroborate
SMILESC1COCCOCCOCCOCCOCCOCCOCCO1.Cc1cc[n+](CC[n+]2ccc(C)cc2)cc1.F[B-](F)(F)F.F[B-](F)(F)F
InChIInChI=1S/C16H32O8.C14H18N2.2BF4/c1-2-18-5-6-20-9-10-22-13-14-24-16-15-23-12-11-21-8-7-19-4-3-17-1;1-13-3-7-15(8-4-13)11-12-16-9-5-14(2)6-10-16;2*2-1(3,4)5/h1-16H2;3-10H,11-12H2,1-2H3;;/q;+2;2*-1
InChIKeyIPOYOGOKWYUINZ-UHFFFAOYSA-N
XLogP4.31
TPSA81.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500740.34
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-methyl-1-[2-(4-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;1,4,7,10,13,16,19,22-octaoxacyclotetracosane;ditetrafluoroborate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[2-(4-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;1,4,7,10,13,16,19,22-octaoxacyclotetracosane;ditetrafluoroborate?
The IUPAC name of 4-methyl-1-[2-(4-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;1,4,7,10,13,16,19,22-octaoxacyclotetracosane;ditetrafluoroborate (CID 11556752) is 4-methyl-1-[2-(4-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;1,4,7,10,13,16,19,22-octaoxacyclotetracosane;ditetrafluoroborate.
What is the SMILES notation for 4-methyl-1-[2-(4-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;1,4,7,10,13,16,19,22-octaoxacyclotetracosane;ditetrafluoroborate?
The canonical SMILES for 4-methyl-1-[2-(4-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;1,4,7,10,13,16,19,22-octaoxacyclotetracosane;ditetrafluoroborate is C1COCCOCCOCCOCCOCCOCCOCCO1.Cc1cc[n+](CC[n+]2ccc(C)cc2)cc1.F[B-](F)(F)F.F[B-](F)(F)F.
What is the InChIKey of 4-methyl-1-[2-(4-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;1,4,7,10,13,16,19,22-octaoxacyclotetracosane;ditetrafluoroborate?
The InChIKey is IPOYOGOKWYUINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O8.C14H18N2.2BF4/c1-2-18-5-6-20-9-10-22-13-14-24-16-15-23-12-11-21-8-7-19-4-3-17-1;1-13-3-7-15(8-4-13)11-12-16-9-5-14(2)6-10-16;2*2-1(3,4)5/h1-16H2;3-10H,11-12H2,1-2H3;;/q;+2;2*-1.
What are the key properties of 4-methyl-1-[2-(4-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;1,4,7,10,13,16,19,22-octaoxacyclotetracosane;ditetrafluoroborate?
4-methyl-1-[2-(4-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;1,4,7,10,13,16,19,22-octaoxacyclotetracosane;ditetrafluoroborate has a molecular weight of 740.34 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[2-(4-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;1,4,7,10,13,16,19,22-octaoxacyclotetracosane;ditetrafluoroborate is sourced from PubChem (CID 11556752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).