ethyl 1-[2-(4-ethoxycarbonylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-4-carboxylate;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

C50H58B2F8N2O12 — CID 11672513

IUPACethyl 1-[2-(4-ethoxycarbonylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-4-carboxylate;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
SMILESCCOC(=O)c1cc[n+](CC[n+]2ccc(C(=O)OCC)cc2)cc1.F[B-](F)(F)F.F[B-](F)(F)F.c1ccc2cc3c(cc2c1)OCCOCCOCCOc1cc2ccccc2cc1OCCOCCOCCO3
InChIInChI=1S/C32H36O8.C18H22N2O4.2BF4/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;1-3-23-17(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/h1-8,21-24H,9-20H2;5-12H,3-4,13-14H2,1-2H3;;/q;+2;2*-1
InChIKeyUISNCBMHSHINLM-UHFFFAOYSA-N
MW1052.62 g/mol
LogP9.20
Rot. Bonds7

About ethyl 1-[2-(4-ethoxycarbonylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-4-carboxylate;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

ethyl 1-[2-(4-ethoxycarbonylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-4-carboxylate;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 11672513) has the molecular formula C50H58B2F8N2O12 and a molecular weight of 1052.62 g/mol. Its IUPAC name is ethyl 1-[2-(4-ethoxycarbonylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-4-carboxylate;2,5,8,11,22,25,28,31-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 Nameethyl 1-[2-(4-ethoxycarbonylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-4-carboxylate;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 CID11672513
Molecular FormulaC50H58B2F8N2O12
Molecular Weight1052.62 g/mol
Exact Mass1052.40
IUPAC Nameethyl 1-[2-(4-ethoxycarbonylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-4-carboxylate;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
SMILESCCOC(=O)c1cc[n+](CC[n+]2ccc(C(=O)OCC)cc2)cc1.F[B-](F)(F)F.F[B-](F)(F)F.c1ccc2cc3c(cc2c1)OCCOCCOCCOc1cc2ccccc2cc1OCCOCCOCCO3
InChIInChI=1S/C32H36O8.C18H22N2O4.2BF4/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;1-3-23-17(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/h1-8,21-24H,9-20H2;5-12H,3-4,13-14H2,1-2H3;;/q;+2;2*-1
InChIKeyUISNCBMHSHINLM-UHFFFAOYSA-N
XLogP9.20
TPSA134.20 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001052.62
LogP ≤ 59.20
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;2,5,8,11,22,25,28,31-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

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
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
(7-Methylphenanthren-2-yl) 1-[2-(2,2,3,3,3-pentafluoropropoxy)ethyl]pyridin-1-ium-4-carboxylate
CID 18339143
methyl 3-[[(1R)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate;methyl 3-[[(1S)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate
CID 159695113
methyl 3-[2-[(1S)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylate;methyl 3-[2-[(1R)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylate
CID 160397671
3-[2-[(1S)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid
CID 160723247
[6,13,20-Trimethoxy-12,19-bis[(3-pyridin-3-ylbenzoyl)oxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl] 3-pyridin-3-ylbenzoate
CID 25227394
4,4',4''-(10,15-dihydro-3,8,13-trimethoxy-5H-tribenzo[a,d,g]cyclononene-2,7,12-triyl) 4-pyridinecarboxylate
CID 91667633
[3-(Pyridine-4-carbonyloxy)naphthalen-2-yl] pyridine-4-carboxylate
CID 132563150
[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
4-[4-[1-(3-Carboxypropyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butanoic acid;6,9,12,15,18,29,32,35,38,41-decaoxapentacyclo[40.4.0.05,46.019,24.023,28]hexatetraconta-1(46),2,4,19,21,23,25,27,42,44-decaene;dihexafluorophosphate
CID 139175782
Tetrakis(acetonitrile);4-[4-[1-(3-carboxypropyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butanoic acid;6,9,12,15,18,29,32,35,38,41-decaoxapentacyclo[40.4.0.05,46.019,24.023,28]hexatetraconta-1(46),2,4,19,21,23,25,27,42,44-decaene;dihexafluorophosphate
CID 139175783

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(4-ethoxycarbonylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-4-carboxylate;2,5,8,11,22,25,28,31-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 ethyl 1-[2-(4-ethoxycarbonylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-4-carboxylate;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 11672513) is ethyl 1-[2-(4-ethoxycarbonylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-4-carboxylate;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 ethyl 1-[2-(4-ethoxycarbonylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-4-carboxylate;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 ethyl 1-[2-(4-ethoxycarbonylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-4-carboxylate;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 CCOC(=O)c1cc[n+](CC[n+]2ccc(C(=O)OCC)cc2)cc1.F[B-](F)(F)F.F[B-](F)(F)F.c1ccc2cc3c(cc2c1)OCCOCCOCCOc1cc2ccccc2cc1OCCOCCOCCO3.
What is the InChIKey of ethyl 1-[2-(4-ethoxycarbonylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-4-carboxylate;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 UISNCBMHSHINLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36O8.C18H22N2O4.2BF4/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;1-3-23-17(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/h1-8,21-24H,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;2,5,8,11,22,25,28,31-octaoxapentacyclo[30.8.0.012,21.014,19.034,39]tetraconta-1(40),12,14,16,18,20,32,34,36,38-decaene;ditetrafluoroborate?
ethyl 1-[2-(4-ethoxycarbonylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-4-carboxylate;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 1052.62 g/mol, XLogP of 9.20, 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;2,5,8,11,22,25,28,31-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 11672513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).