(1S,5S,38R,42R)-3,40-bis(2-methoxyethoxy)-9,12,15,18,25,28,31,34,46,49,52,55,62,65,68,71-hexadecaoxatridecacyclo[40.32.6.65,38.02,41.04,39.06,37.08,35.019,24.043,74.045,72.056,61.075,80.081,86]hexaoctaconta-2,4(39),6,8(35),19,21,23,36,40,43,45(72),56,58,60,73,75,77,79,81,83,85-henicosaene;bis(1-propyl-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium);tetrahexafluorophosphate

C108H130F24N4O20P4 — CID 139191265

About (1S,5S,38R,42R)-3,40-bis(2-methoxyethoxy)-9,12,15,18,25,28,31,34,46,49,52,55,62,65,68,71-hexadecaoxatridecacyclo[40.32.6.65,38.02,41.04,39.06,37.08,35.019,24.043,74.045,72.056,61.075,80.081,86]hexaoctaconta-2,4(39),6,8(35),19,21,23,36,40,43,45(72),56,58,60,73,75,77,79,81,83,85-henicosaene;bis(1-propyl-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium);tetrahexafluorophosphate

(1S,5S,38R,42R)-3,40-bis(2-methoxyethoxy)-9,12,15,18,25,28,31,34,46,49,52,55,62,65,68,71-hexadecaoxatridecacyclo[40.32.6.65,38.02,41.04,39.06,37.08,35.019,24.043,74.045,72.056,61.075,80.081,86]hexaoctaconta-2,4(39),6,8(35),19,21,23,36,40,43,45(72),56,58,60,73,75,77,79,81,83,85-henicosaene;bis(1-propyl-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium);tetrahexafluorophosphate (PubChem CID 139191265) has the molecular formula C108H130F24N4O20P4 and a molecular weight of 2384.08 g/mol. Its IUPAC name is (1S,5S,38R,42R)-3,40-bis(2-methoxyethoxy)-9,12,15,18,25,28,31,34,46,49,52,55,62,65,68,71-hexadecaoxatridecacyclo[40.32.6.65,38.02,41.04,39.06,37.08,35.019,24.043,74.045,72.056,61.075,80.081,86]hexaoctaconta-2,4(39),6,8(35),19,21,23,36,40,43,45(72),56,58,60,73,75,77,79,81,83,85-henicosaene;bis(1-propyl-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium);tetrahexafluorophosphate.

Molecular Properties

• Compound Name: (1S,5S,38R,42R)-3,40-bis(2-methoxyethoxy)-9,12,15,18,25,28,31,34,46,49,52,55,62,65,68,71-hexadecaoxatridecacyclo[40.32.6.65,38.02,41.04,39.06,37.08,35.019,24.043,74.045,72.056,61.075,80.081,86]hexaoctaconta-2,4(39),6,8(35),19,21,23,36,40,43,45(72),56,58,60,73,75,77,79,81,83,85-henicosaene;bis(1-propyl-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium);tetrahexafluorophosphate
• PubChem CID: 139191265
• Molecular Formula: C108H130F24N4O20P4
• Molecular Weight: 2384.08 g/mol
• Exact Mass: 2382.78
• IUPAC Name: (1S,5S,38R,42R)-3,40-bis(2-methoxyethoxy)-9,12,15,18,25,28,31,34,46,49,52,55,62,65,68,71-hexadecaoxatridecacyclo[40.32.6.65,38.02,41.04,39.06,37.08,35.019,24.043,74.045,72.056,61.075,80.081,86]hexaoctaconta-2,4(39),6,8(35),19,21,23,36,40,43,45(72),56,58,60,73,75,77,79,81,83,85-henicosaene;bis(1-propyl-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium);tetrahexafluorophosphate
• SMILES: CCC[n+]1ccc(-c2cc[n+](CCC)cc2)cc1.CCC[n+]1ccc(-c2cc[n+](CCC)cc2)cc1.COCCOc1c2c(c(OCCOC)c3c1[C@@H]1c4ccccc4[C@H]3c3cc4c(cc31)OCCOCCOCCOc1ccccc1OCCOCCOCCO4)[C@H]1c3ccccc3[C@@H]2c2cc3c(cc21)OCCOCCOCCOc1ccccc1OCCOCCOCCO3.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
• InChI: InChI=1S/C76H86O20.2C16H22N2.4F6P/c1-77-19-37-95-75-71-67-51-11-3-5-13-53(51)69(57-49-65-63(47-55(57)67)91-43-33-83-25-21-79-29-39-87-59-15-7-9-17-61(59)89-41-31-81-23-27-85-35-45-93-65)73(71)76(96-38-20-78-2)74-70-54-14-6-4-12-52(54)68(72(74)75)56-48-64-66(50-58(56)70)94-46-36-86-28-24-82-32-42-90-62-18-10-8-16-60(62)88-40-30-80-22-26-84-34-44-92-64;2*1-3-9-17-11-5-15(6-12-17)16-7-13-18(10-4-2)14-8-16;4*1-7(2,3,4,5)6/h3-18,47-50,67-70H,19-46H2,1-2H3;2*5-8,11-14H,3-4,9-10H2,1-2H3;;;;/q;2*+2;4*-1/t67-,68-,69+,70+
• InChIKey: SQQFLPHBNKCTFX-IJIOAWCDSA-N
• XLogP: 29.33
• TPSA: 200.12 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2384.08
LogP ≤ 5	29.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,5S,38R,42R)-3,40-bis(2-methoxyethoxy)-9,12,15,18,25,28,31,34,46,49,52,55,62,65,68,71-hexadecaoxatridecacyclo[40.32.6.65,38.02,41.04,39.06,37.08,35.019,24.043,74.045,72.056,61.075,80.081,86]hexaoctaconta-2,4(39),6,8(35),19,21,23,36,40,43,45(72),56,58,60,73,75,77,79,81,83,85-henicosaene;bis(1-propyl-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium);tetrahexafluorophosphate?

The IUPAC name of (1S,5S,38R,42R)-3,40-bis(2-methoxyethoxy)-9,12,15,18,25,28,31,34,46,49,52,55,62,65,68,71-hexadecaoxatridecacyclo[40.32.6.65,38.02,41.04,39.06,37.08,35.019,24.043,74.045,72.056,61.075,80.081,86]hexaoctaconta-2,4(39),6,8(35),19,21,23,36,40,43,45(72),56,58,60,73,75,77,79,81,83,85-henicosaene;bis(1-propyl-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium);tetrahexafluorophosphate (CID 139191265) is (1S,5S,38R,42R)-3,40-bis(2-methoxyethoxy)-9,12,15,18,25,28,31,34,46,49,52,55,62,65,68,71-hexadecaoxatridecacyclo[40.32.6.65,38.02,41.04,39.06,37.08,35.019,24.043,74.045,72.056,61.075,80.081,86]hexaoctaconta-2,4(39),6,8(35),19,21,23,36,40,43,45(72),56,58,60,73,75,77,79,81,83,85-henicosaene;bis(1-propyl-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium);tetrahexafluorophosphate.

What is the SMILES notation for (1S,5S,38R,42R)-3,40-bis(2-methoxyethoxy)-9,12,15,18,25,28,31,34,46,49,52,55,62,65,68,71-hexadecaoxatridecacyclo[40.32.6.65,38.02,41.04,39.06,37.08,35.019,24.043,74.045,72.056,61.075,80.081,86]hexaoctaconta-2,4(39),6,8(35),19,21,23,36,40,43,45(72),56,58,60,73,75,77,79,81,83,85-henicosaene;bis(1-propyl-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium);tetrahexafluorophosphate?

The canonical SMILES for (1S,5S,38R,42R)-3,40-bis(2-methoxyethoxy)-9,12,15,18,25,28,31,34,46,49,52,55,62,65,68,71-hexadecaoxatridecacyclo[40.32.6.65,38.02,41.04,39.06,37.08,35.019,24.043,74.045,72.056,61.075,80.081,86]hexaoctaconta-2,4(39),6,8(35),19,21,23,36,40,43,45(72),56,58,60,73,75,77,79,81,83,85-henicosaene;bis(1-propyl-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium);tetrahexafluorophosphate is CCC[n+]1ccc(-c2cc[n+](CCC)cc2)cc1.CCC[n+]1ccc(-c2cc[n+](CCC)cc2)cc1.COCCOc1c2c(c(OCCOC)c3c1[C@@H]1c4ccccc4[C@H]3c3cc4c(cc31)OCCOCCOCCOc1ccccc1OCCOCCOCCO4)[C@H]1c3ccccc3[C@@H]2c2cc3c(cc21)OCCOCCOCCOc1ccccc1OCCOCCOCCO3.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.

What is the InChIKey of (1S,5S,38R,42R)-3,40-bis(2-methoxyethoxy)-9,12,15,18,25,28,31,34,46,49,52,55,62,65,68,71-hexadecaoxatridecacyclo[40.32.6.65,38.02,41.04,39.06,37.08,35.019,24.043,74.045,72.056,61.075,80.081,86]hexaoctaconta-2,4(39),6,8(35),19,21,23,36,40,43,45(72),56,58,60,73,75,77,79,81,83,85-henicosaene;bis(1-propyl-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium);tetrahexafluorophosphate?

The InChIKey is SQQFLPHBNKCTFX-IJIOAWCDSA-N. The full InChI is InChI=1S/C76H86O20.2C16H22N2.4F6P/c1-77-19-37-95-75-71-67-51-11-3-5-13-53(51)69(57-49-65-63(47-55(57)67)91-43-33-83-25-21-79-29-39-87-59-15-7-9-17-61(59)89-41-31-81-23-27-85-35-45-93-65)73(71)76(96-38-20-78-2)74-70-54-14-6-4-12-52(54)68(72(74)75)56-48-64-66(50-58(56)70)94-46-36-86-28-24-82-32-42-90-62-18-10-8-16-60(62)88-40-30-80-22-26-84-34-44-92-64;2*1-3-9-17-11-5-15(6-12-17)16-7-13-18(10-4-2)14-8-16;4*1-7(2,3,4,5)6/h3-18,47-50,67-70H,19-46H2,1-2H3;2*5-8,11-14H,3-4,9-10H2,1-2H3;;;;/q;2*+2;4*-1/t67-,68-,69+,70+;;;;;;.

What are the key properties of (1S,5S,38R,42R)-3,40-bis(2-methoxyethoxy)-9,12,15,18,25,28,31,34,46,49,52,55,62,65,68,71-hexadecaoxatridecacyclo[40.32.6.65,38.02,41.04,39.06,37.08,35.019,24.043,74.045,72.056,61.075,80.081,86]hexaoctaconta-2,4(39),6,8(35),19,21,23,36,40,43,45(72),56,58,60,73,75,77,79,81,83,85-henicosaene;bis(1-propyl-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium);tetrahexafluorophosphate?

(1S,5S,38R,42R)-3,40-bis(2-methoxyethoxy)-9,12,15,18,25,28,31,34,46,49,52,55,62,65,68,71-hexadecaoxatridecacyclo[40.32.6.65,38.02,41.04,39.06,37.08,35.019,24.043,74.045,72.056,61.075,80.081,86]hexaoctaconta-2,4(39),6,8(35),19,21,23,36,40,43,45(72),56,58,60,73,75,77,79,81,83,85-henicosaene;bis(1-propyl-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium);tetrahexafluorophosphate has a molecular weight of 2384.08 g/mol, XLogP of 29.33, 18 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5S,38R,42R)-3,40-bis(2-methoxyethoxy)-9,12,15,18,25,28,31,34,46,49,52,55,62,65,68,71-hexadecaoxatridecacyclo[40.32.6.65,38.02,41.04,39.06,37.08,35.019,24.043,74.045,72.056,61.075,80.081,86]hexaoctaconta-2,4(39),6,8(35),19,21,23,36,40,43,45(72),56,58,60,73,75,77,79,81,83,85-henicosaene;bis(1-propyl-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium);tetrahexafluorophosphate is sourced from PubChem (CID 139191265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).