4-methyl-1-[2-(4-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;2,5,8,11,22,25,28,31-octaoxapentacyclo[30.8.0.012,21.014,19.034,39]tetraconta-1(40),12,14,16,18,20,32,34,36,38-decaene;ditetrafluoroborate

C46H54B2F8N2O8 — CID 11535301

IUPAC4-methyl-1-[2-(4-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;2,5,8,11,22,25,28,31-octaoxapentacyclo[30.8.0.012,21.014,19.034,39]tetraconta-1(40),12,14,16,18,20,32,34,36,38-decaene;ditetrafluoroborate
SMILESCc1cc[n+](CC[n+]2ccc(C)cc2)cc1.F[B-](F)(F)F.F[B-](F)(F)F.c1ccc2cc3c(cc2c1)OCCOCCOCCOc1cc2ccccc2cc1OCCOCCOCCO3
InChIInChI=1S/C32H36O8.C14H18N2.2BF4/c1-2-6-26-22-30-29(21-25(26)5-1)37-17-13-33-9-10-35-15-19-39-31-23-27-7-3-4-8-28(27)24-32(31)40-20-16-36-12-11-34-14-18-38-30;1-13-3-7-15(8-4-13)11-12-16-9-5-14(2)6-10-16;2*2-1(3,4)5/h1-8,21-24H,9-20H2;3-10H,11-12H2,1-2H3;;/q;+2;2*-1
InChIKeyXROVRRYMPULOKD-UHFFFAOYSA-N
MW936.55 g/mol
LogP9.47
Rot. Bonds3

About 4-methyl-1-[2-(4-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;2,5,8,11,22,25,28,31-octaoxapentacyclo[30.8.0.012,21.014,19.034,39]tetraconta-1(40),12,14,16,18,20,32,34,36,38-decaene;ditetrafluoroborate

4-methyl-1-[2-(4-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;2,5,8,11,22,25,28,31-octaoxapentacyclo[30.8.0.012,21.014,19.034,39]tetraconta-1(40),12,14,16,18,20,32,34,36,38-decaene;ditetrafluoroborate (PubChem CID 11535301) has the molecular formula C46H54B2F8N2O8 and a molecular weight of 936.55 g/mol. Its IUPAC name is 4-methyl-1-[2-(4-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;2,5,8,11,22,25,28,31-octaoxapentacyclo[30.8.0.012,21.014,19.034,39]tetraconta-1(40),12,14,16,18,20,32,34,36,38-decaene;ditetrafluoroborate.

Molecular Properties

Compound Name4-methyl-1-[2-(4-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;2,5,8,11,22,25,28,31-octaoxapentacyclo[30.8.0.012,21.014,19.034,39]tetraconta-1(40),12,14,16,18,20,32,34,36,38-decaene;ditetrafluoroborate
PubChem CID11535301
Molecular FormulaC46H54B2F8N2O8
Molecular Weight936.55 g/mol
Exact Mass936.39
IUPAC Name4-methyl-1-[2-(4-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;2,5,8,11,22,25,28,31-octaoxapentacyclo[30.8.0.012,21.014,19.034,39]tetraconta-1(40),12,14,16,18,20,32,34,36,38-decaene;ditetrafluoroborate
SMILESCc1cc[n+](CC[n+]2ccc(C)cc2)cc1.F[B-](F)(F)F.F[B-](F)(F)F.c1ccc2cc3c(cc2c1)OCCOCCOCCOc1cc2ccccc2cc1OCCOCCOCCO3
InChIInChI=1S/C32H36O8.C14H18N2.2BF4/c1-2-6-26-22-30-29(21-25(26)5-1)37-17-13-33-9-10-35-15-19-39-31-23-27-7-3-4-8-28(27)24-32(31)40-20-16-36-12-11-34-14-18-38-30;1-13-3-7-15(8-4-13)11-12-16-9-5-14(2)6-10-16;2*2-1(3,4)5/h1-8,21-24H,9-20H2;3-10H,11-12H2,1-2H3;;/q;+2;2*-1
InChIKeyXROVRRYMPULOKD-UHFFFAOYSA-N
XLogP9.47
TPSA81.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500936.55
LogP ≤ 59.47
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;2,5,8,11,22,25,28,31-octaoxapentacyclo[30.8.0.012,21.014,19.034,39]tetraconta-1(40),12,14,16,18,20,32,34,36,38-decaene;ditetrafluoroborate with MolForge

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Related Compounds

4-[(R)-2-(3-Benzyloxy-phenyl)-2-(3-cyclopentyloxy-4-methoxy-phenyl)-ethyl]-pyridine
CID 44281889
Isoquinolinium, 1-((4-(5-((6,7-dimethoxy-2-methylisoquinolinium-1-yl)methyl)-2-methoxyphenoxy)phenyl)methyl)-6,7-dimethoxy-2-methyl-
CID 73053
1-[[4-[5-[(6,7-Dimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]-2-methoxyphenoxy]phenyl]methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium;bis(2,2,2-trifluoroacetate)
CID 164620503
Isoquinolinium, 1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-2-methyl-
CID 487636
9,10-Dimethoxy-2,3-bis(phenylmethoxy)-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium bromide
CID 25194028
10,11-Dimethoxy-3-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride
CID 45483314
2-Ethoxy-3,10,11-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride
CID 71449698
3-Ethoxy-2,10,11-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride
CID 71455047
1-[[3-[4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-methoxyphenyl]methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium;2,2,2-trifluoroacetate
CID 164612632
3-[3,4-Bis(phenylmethoxy)phenyl]-4-(4-ethylphenyl)pyridine
CID 168275431
3-[3,4-Bis(phenylmethoxy)phenyl]-4-(4-methylphenyl)pyridine
CID 168278585
2-[[6-[2-fluoro-5-(trifluoromethyl)phenoxy]-3-pyridinyl]methyl]-6-methoxy-2-methyl-7-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-ium bromide
CID 177642118

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[2-(4-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;2,5,8,11,22,25,28,31-octaoxapentacyclo[30.8.0.012,21.014,19.034,39]tetraconta-1(40),12,14,16,18,20,32,34,36,38-decaene;ditetrafluoroborate?
The IUPAC name of 4-methyl-1-[2-(4-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;2,5,8,11,22,25,28,31-octaoxapentacyclo[30.8.0.012,21.014,19.034,39]tetraconta-1(40),12,14,16,18,20,32,34,36,38-decaene;ditetrafluoroborate (CID 11535301) is 4-methyl-1-[2-(4-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;2,5,8,11,22,25,28,31-octaoxapentacyclo[30.8.0.012,21.014,19.034,39]tetraconta-1(40),12,14,16,18,20,32,34,36,38-decaene;ditetrafluoroborate.
What is the SMILES notation for 4-methyl-1-[2-(4-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;2,5,8,11,22,25,28,31-octaoxapentacyclo[30.8.0.012,21.014,19.034,39]tetraconta-1(40),12,14,16,18,20,32,34,36,38-decaene;ditetrafluoroborate?
The canonical SMILES for 4-methyl-1-[2-(4-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;2,5,8,11,22,25,28,31-octaoxapentacyclo[30.8.0.012,21.014,19.034,39]tetraconta-1(40),12,14,16,18,20,32,34,36,38-decaene;ditetrafluoroborate is Cc1cc[n+](CC[n+]2ccc(C)cc2)cc1.F[B-](F)(F)F.F[B-](F)(F)F.c1ccc2cc3c(cc2c1)OCCOCCOCCOc1cc2ccccc2cc1OCCOCCOCCO3.
What is the InChIKey of 4-methyl-1-[2-(4-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;2,5,8,11,22,25,28,31-octaoxapentacyclo[30.8.0.012,21.014,19.034,39]tetraconta-1(40),12,14,16,18,20,32,34,36,38-decaene;ditetrafluoroborate?
The InChIKey is XROVRRYMPULOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36O8.C14H18N2.2BF4/c1-2-6-26-22-30-29(21-25(26)5-1)37-17-13-33-9-10-35-15-19-39-31-23-27-7-3-4-8-28(27)24-32(31)40-20-16-36-12-11-34-14-18-38-30;1-13-3-7-15(8-4-13)11-12-16-9-5-14(2)6-10-16;2*2-1(3,4)5/h1-8,21-24H,9-20H2;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;2,5,8,11,22,25,28,31-octaoxapentacyclo[30.8.0.012,21.014,19.034,39]tetraconta-1(40),12,14,16,18,20,32,34,36,38-decaene;ditetrafluoroborate?
4-methyl-1-[2-(4-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;2,5,8,11,22,25,28,31-octaoxapentacyclo[30.8.0.012,21.014,19.034,39]tetraconta-1(40),12,14,16,18,20,32,34,36,38-decaene;ditetrafluoroborate has a molecular weight of 936.55 g/mol, XLogP of 9.47, 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;2,5,8,11,22,25,28,31-octaoxapentacyclo[30.8.0.012,21.014,19.034,39]tetraconta-1(40),12,14,16,18,20,32,34,36,38-decaene;ditetrafluoroborate is sourced from PubChem (CID 11535301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).