4-methoxy-1-[2-(4-methoxypyridin-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

C46H54B2F8N2O10 — CID 11535336

IUPAC4-methoxy-1-[2-(4-methoxypyridin-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
SMILESCOc1cc[n+](CC[n+]2ccc(OC)cc2)cc1.F[B-](F)(F)F.F[B-](F)(F)F.c1ccc2cc3c(cc2c1)OCCOCCOCCOc1cc2ccccc2cc1OCCOCCOCCO3
InChIInChI=1S/C32H36O8.C14H18N2O2.2BF4/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;1-17-13-3-7-15(8-4-13)11-12-16-9-5-14(18-2)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
InChIKeyRGECXLBJOYJMBC-UHFFFAOYSA-N
MW968.55 g/mol
LogP8.87
Rot. Bonds5

About 4-methoxy-1-[2-(4-methoxypyridin-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-methoxy-1-[2-(4-methoxypyridin-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 11535336) has the molecular formula C46H54B2F8N2O10 and a molecular weight of 968.55 g/mol. Its IUPAC name is 4-methoxy-1-[2-(4-methoxypyridin-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-methoxy-1-[2-(4-methoxypyridin-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 CID11535336
Molecular FormulaC46H54B2F8N2O10
Molecular Weight968.55 g/mol
Exact Mass968.38
IUPAC Name4-methoxy-1-[2-(4-methoxypyridin-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
SMILESCOc1cc[n+](CC[n+]2ccc(OC)cc2)cc1.F[B-](F)(F)F.F[B-](F)(F)F.c1ccc2cc3c(cc2c1)OCCOCCOCCOc1cc2ccccc2cc1OCCOCCOCCO3
InChIInChI=1S/C32H36O8.C14H18N2O2.2BF4/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;1-17-13-3-7-15(8-4-13)11-12-16-9-5-14(18-2)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
InChIKeyRGECXLBJOYJMBC-UHFFFAOYSA-N
XLogP8.87
TPSA100.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500968.55
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-methoxy-1-[2-(4-methoxypyridin-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

Isoquinolinium, 1-((4-(5-((6,7-dimethoxy-2-methylisoquinolinium-1-yl)methyl)-2-methoxyphenoxy)phenyl)methyl)-6,7-dimethoxy-2-methyl-
CID 73053
13-Ethyl-2,3,10-trimethoxy-9-[(4-phenylphenyl)methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide
CID 44572132
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
9,10-Dimethoxy-2,3-bis(phenylmethoxy)-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium bromide
CID 25194028
9,10-Dimethoxy-3-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride
CID 45483289
3,9,10-Trimethoxy-2-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride
CID 45483294
10,11-Dimethoxy-3-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride
CID 45483314
9,10-Dimethoxy-13-octyl-2,3-bis(phenylmethoxy)-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride
CID 60143434
10-Methoxy-13-octyl-2,3,9-tris(phenylmethoxy)-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride
CID 60143776
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
FXR agonist 3
CID 166176983
2,3,10-Trimethoxy-9-[(2-methylphenyl)methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium bromide
CID 168271058

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-[2-(4-methoxypyridin-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-methoxy-1-[2-(4-methoxypyridin-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 11535336) is 4-methoxy-1-[2-(4-methoxypyridin-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-methoxy-1-[2-(4-methoxypyridin-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-methoxy-1-[2-(4-methoxypyridin-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 COc1cc[n+](CC[n+]2ccc(OC)cc2)cc1.F[B-](F)(F)F.F[B-](F)(F)F.c1ccc2cc3c(cc2c1)OCCOCCOCCOc1cc2ccccc2cc1OCCOCCOCCO3.
What is the InChIKey of 4-methoxy-1-[2-(4-methoxypyridin-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 RGECXLBJOYJMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36O8.C14H18N2O2.2BF4/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;1-17-13-3-7-15(8-4-13)11-12-16-9-5-14(18-2)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-methoxy-1-[2-(4-methoxypyridin-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-methoxy-1-[2-(4-methoxypyridin-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 968.55 g/mol, XLogP of 8.87, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-[2-(4-methoxypyridin-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 11535336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).