ethyl 1-[2-(4-ethoxycarbonylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-4-carboxylate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;ditetrafluoroborate

C42H54B2F8N2O12 — CID 11542548

IUPACethyl 1-[2-(4-ethoxycarbonylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-4-carboxylate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;ditetrafluoroborate
SMILESCCOC(=O)c1cc[n+](CC[n+]2ccc(C(=O)OCC)cc2)cc1.F[B-](F)(F)F.F[B-](F)(F)F.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
InChIInChI=1S/C24H32O8.C18H22N2O4.2BF4/c1-2-6-22-21(5-1)29-17-13-25-9-10-27-15-19-31-23-7-3-4-8-24(23)32-20-16-28-12-11-26-14-18-30-22;1-3-23-17(21)15-5-9-19(10-6-15)13-14-20-11-7-16(8-12-20)18(22)24-4-2;2*2-1(3,4)5/h1-8H,9-20H2;5-12H,3-4,13-14H2,1-2H3;;/q;+2;2*-1
InChIKeyGSKPNCOCBCHTFA-UHFFFAOYSA-N
MW952.50 g/mol
LogP6.90
Rot. Bonds7

About ethyl 1-[2-(4-ethoxycarbonylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-4-carboxylate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;ditetrafluoroborate

ethyl 1-[2-(4-ethoxycarbonylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-4-carboxylate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;ditetrafluoroborate (PubChem CID 11542548) has the molecular formula C42H54B2F8N2O12 and a molecular weight of 952.50 g/mol. Its IUPAC name is ethyl 1-[2-(4-ethoxycarbonylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-4-carboxylate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;ditetrafluoroborate.

Molecular Properties

Compound Nameethyl 1-[2-(4-ethoxycarbonylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-4-carboxylate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;ditetrafluoroborate
PubChem CID11542548
Molecular FormulaC42H54B2F8N2O12
Molecular Weight952.50 g/mol
Exact Mass952.37
IUPAC Nameethyl 1-[2-(4-ethoxycarbonylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-4-carboxylate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;ditetrafluoroborate
SMILESCCOC(=O)c1cc[n+](CC[n+]2ccc(C(=O)OCC)cc2)cc1.F[B-](F)(F)F.F[B-](F)(F)F.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
InChIInChI=1S/C24H32O8.C18H22N2O4.2BF4/c1-2-6-22-21(5-1)29-17-13-25-9-10-27-15-19-31-23-7-3-4-8-24(23)32-20-16-28-12-11-26-14-18-30-22;1-3-23-17(21)15-5-9-19(10-6-15)13-14-20-11-7-16(8-12-20)18(22)24-4-2;2*2-1(3,4)5/h1-8H,9-20H2;5-12H,3-4,13-14H2,1-2H3;;/q;+2;2*-1
InChIKeyGSKPNCOCBCHTFA-UHFFFAOYSA-N
XLogP6.90
TPSA134.20 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500952.50
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze ethyl 1-[2-(4-ethoxycarbonylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-4-carboxylate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;ditetrafluoroborate with MolForge

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Related Compounds

[9-[[3-(2-Methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-oxidopyridin-1-ium-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 87631997
(1E,6E)-1,7-bis[3-methoxy-4-(5-pyridin-1-ium-1-ylpentoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 118714930
Ethyl 5-(3,4-difluoro-2-methoxyphenoxy)-2-(trifluoromethyl)pyridine-4-carboxylate;methyl 5-(3,4-difluoro-2-methoxyphenoxy)-2-(trifluoromethyl)pyridine-4-carboxylate
CID 170311827
[4-[1-[2-[4-[4-[(3,5-Dimethylbenzoyl)oxymethyl]phenyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]phenyl]methyl 3,5-dimethylbenzoate;nitromethane;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;ditetrafluoroborate
CID 139121745
2,5,8,11,14,19,22,25,28,31-Decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene;ethyl 4-[4-[1-(4-ethoxy-4-oxobutyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butanoate;dihexafluorophosphate
CID 139176541
[2-(2,2,2-Trifluoroethoxy)phenyl] 2-ethoxypyridine-4-carboxylate
CID 86967729
(2-Fluoro-6-methoxyphenyl) 3-fluoropyridine-4-carboxylate
CID 119042908
1,2-Benzenediol, O,O'-diisonicotinoyl-
CID 91704029
1,2-Benzenediol, o-isonicotinoyl-o'-valeryl-
CID 91734960
2-Methoxyphenyl isonicotinate
CID 836884
(1E,6E)-1,7-bis[3-methoxy-4-(3-pyridin-1-ium-1-ylpropoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 126635926
2,5,8,11,14,17,20,23-Octaoxabicyclo[22.4.0]octacosa-1(28),24,26-triene;triethyl-[2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethyl]phosphanium;ditetrafluoroborate
CID 11366470

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(4-ethoxycarbonylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-4-carboxylate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;ditetrafluoroborate?
The IUPAC name of ethyl 1-[2-(4-ethoxycarbonylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-4-carboxylate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;ditetrafluoroborate (CID 11542548) is ethyl 1-[2-(4-ethoxycarbonylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-4-carboxylate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;ditetrafluoroborate.
What is the SMILES notation for ethyl 1-[2-(4-ethoxycarbonylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-4-carboxylate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;ditetrafluoroborate?
The canonical SMILES for ethyl 1-[2-(4-ethoxycarbonylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-4-carboxylate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;ditetrafluoroborate is CCOC(=O)c1cc[n+](CC[n+]2ccc(C(=O)OCC)cc2)cc1.F[B-](F)(F)F.F[B-](F)(F)F.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2.
What is the InChIKey of ethyl 1-[2-(4-ethoxycarbonylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-4-carboxylate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;ditetrafluoroborate?
The InChIKey is GSKPNCOCBCHTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O8.C18H22N2O4.2BF4/c1-2-6-22-21(5-1)29-17-13-25-9-10-27-15-19-31-23-7-3-4-8-24(23)32-20-16-28-12-11-26-14-18-30-22;1-3-23-17(21)15-5-9-19(10-6-15)13-14-20-11-7-16(8-12-20)18(22)24-4-2;2*2-1(3,4)5/h1-8H,9-20H2;5-12H,3-4,13-14H2,1-2H3;;/q;+2;2*-1.
What are the key properties of ethyl 1-[2-(4-ethoxycarbonylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-4-carboxylate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;ditetrafluoroborate?
ethyl 1-[2-(4-ethoxycarbonylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-4-carboxylate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;ditetrafluoroborate has a molecular weight of 952.50 g/mol, XLogP of 6.90, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(4-ethoxycarbonylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-4-carboxylate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;ditetrafluoroborate is sourced from PubChem (CID 11542548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).