1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;tetraethyl 2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(34),15,17,32,35,37-hexaene-16,33,35,37-tetracarboxylate;dihexafluorophosphate

C52H70F12N2O18P2 — CID 154584346

IUPAC1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;tetraethyl 2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(34),15,17,32,35,37-hexaene-16,33,35,37-tetracarboxylate;dihexafluorophosphate
SMILESCCOC(=O)c1cc2c(C(=O)OCC)cc1OCCOCCOCCOCCOc1cc(C(=O)OCC)c(cc1C(=O)OCC)OCCOCCOCCOCCO2.C[n+]1ccc(-c2cc[n+](C)cc2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C40H56O18.C12H14N2.2F6P/c1-5-51-37(41)29-25-34-30(38(42)52-6-2)26-33(29)55-21-17-47-13-9-45-11-15-49-19-23-57-35-27-32(40(44)54-8-4)36(28-31(35)39(43)53-7-3)58-24-20-50-16-12-46-10-14-48-18-22-56-34;1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12;2*1-7(2,3,4,5)6/h25-28H,5-24H2,1-4H3;3-10H,1-2H3;;/q;+2;2*-1
InChIKeyBRPYOCOQGYTKKC-UHFFFAOYSA-N
MW1301.05 g/mol
LogP11.49
Rot. Bonds9

About 1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;tetraethyl 2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(34),15,17,32,35,37-hexaene-16,33,35,37-tetracarboxylate;dihexafluorophosphate

1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;tetraethyl 2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(34),15,17,32,35,37-hexaene-16,33,35,37-tetracarboxylate;dihexafluorophosphate (PubChem CID 154584346) has the molecular formula C52H70F12N2O18P2 and a molecular weight of 1301.05 g/mol. Its IUPAC name is 1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;tetraethyl 2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(34),15,17,32,35,37-hexaene-16,33,35,37-tetracarboxylate;dihexafluorophosphate.

Molecular Properties

Compound Name1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;tetraethyl 2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(34),15,17,32,35,37-hexaene-16,33,35,37-tetracarboxylate;dihexafluorophosphate
PubChem CID154584346
Molecular FormulaC52H70F12N2O18P2
Molecular Weight1301.05 g/mol
Exact Mass1300.39
IUPAC Name1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;tetraethyl 2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(34),15,17,32,35,37-hexaene-16,33,35,37-tetracarboxylate;dihexafluorophosphate
SMILESCCOC(=O)c1cc2c(C(=O)OCC)cc1OCCOCCOCCOCCOc1cc(C(=O)OCC)c(cc1C(=O)OCC)OCCOCCOCCOCCO2.C[n+]1ccc(-c2cc[n+](C)cc2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C40H56O18.C12H14N2.2F6P/c1-5-51-37(41)29-25-34-30(38(42)52-6-2)26-33(29)55-21-17-47-13-9-45-11-15-49-19-23-57-35-27-32(40(44)54-8-4)36(28-31(35)39(43)53-7-3)58-24-20-50-16-12-46-10-14-48-18-22-56-34;1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12;2*1-7(2,3,4,5)6/h25-28H,5-24H2,1-4H3;3-10H,1-2H3;;/q;+2;2*-1
InChIKeyBRPYOCOQGYTKKC-UHFFFAOYSA-N
XLogP11.49
TPSA205.26 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001301.05
LogP ≤ 511.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;tetraethyl 2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(34),15,17,32,35,37-hexaene-16,33,35,37-tetracarboxylate;dihexafluorophosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;tetraethyl 2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(34),15,17,32,35,37-hexaene-16,33,35,37-tetracarboxylate;dihexafluorophosphate?
The IUPAC name of 1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;tetraethyl 2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(34),15,17,32,35,37-hexaene-16,33,35,37-tetracarboxylate;dihexafluorophosphate (CID 154584346) is 1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;tetraethyl 2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(34),15,17,32,35,37-hexaene-16,33,35,37-tetracarboxylate;dihexafluorophosphate.
What is the SMILES notation for 1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;tetraethyl 2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(34),15,17,32,35,37-hexaene-16,33,35,37-tetracarboxylate;dihexafluorophosphate?
The canonical SMILES for 1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;tetraethyl 2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(34),15,17,32,35,37-hexaene-16,33,35,37-tetracarboxylate;dihexafluorophosphate is CCOC(=O)c1cc2c(C(=O)OCC)cc1OCCOCCOCCOCCOc1cc(C(=O)OCC)c(cc1C(=O)OCC)OCCOCCOCCOCCO2.C[n+]1ccc(-c2cc[n+](C)cc2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;tetraethyl 2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(34),15,17,32,35,37-hexaene-16,33,35,37-tetracarboxylate;dihexafluorophosphate?
The InChIKey is BRPYOCOQGYTKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56O18.C12H14N2.2F6P/c1-5-51-37(41)29-25-34-30(38(42)52-6-2)26-33(29)55-21-17-47-13-9-45-11-15-49-19-23-57-35-27-32(40(44)54-8-4)36(28-31(35)39(43)53-7-3)58-24-20-50-16-12-46-10-14-48-18-22-56-34;1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12;2*1-7(2,3,4,5)6/h25-28H,5-24H2,1-4H3;3-10H,1-2H3;;/q;+2;2*-1.
What are the key properties of 1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;tetraethyl 2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(34),15,17,32,35,37-hexaene-16,33,35,37-tetracarboxylate;dihexafluorophosphate?
1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;tetraethyl 2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(34),15,17,32,35,37-hexaene-16,33,35,37-tetracarboxylate;dihexafluorophosphate has a molecular weight of 1301.05 g/mol, XLogP of 11.49, 9 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;tetraethyl 2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(34),15,17,32,35,37-hexaene-16,33,35,37-tetracarboxylate;dihexafluorophosphate is sourced from PubChem (CID 154584346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).