4,7,10,13,16,22,25,28,31,34,38,46-dodecaoxa-48-azapentacyclo[17.17.11.13,35.117,21.140,44]pentaconta-1,3(49),17(50),18,20,35,40(48),41,43-nonaene-39,45-dione;1-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethyl]pyridin-1-ium;dihexafluorophosphate

C51H63F12N3O14P2 — CID 71486049

About 4,7,10,13,16,22,25,28,31,34,38,46-dodecaoxa-48-azapentacyclo[17.17.11.13,35.117,21.140,44]pentaconta-1,3(49),17(50),18,20,35,40(48),41,43-nonaene-39,45-dione;1-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethyl]pyridin-1-ium;dihexafluorophosphate

4,7,10,13,16,22,25,28,31,34,38,46-dodecaoxa-48-azapentacyclo[17.17.11.13,35.117,21.140,44]pentaconta-1,3(49),17(50),18,20,35,40(48),41,43-nonaene-39,45-dione;1-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethyl]pyridin-1-ium;dihexafluorophosphate (PubChem CID 71486049) has the molecular formula C51H63F12N3O14P2 and a molecular weight of 1232.00 g/mol. Its IUPAC name is 4,7,10,13,16,22,25,28,31,34,38,46-dodecaoxa-48-azapentacyclo[17.17.11.13,35.117,21.140,44]pentaconta-1,3(49),17(50),18,20,35,40(48),41,43-nonaene-39,45-dione;1-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethyl]pyridin-1-ium;dihexafluorophosphate.

Molecular Properties

• Compound Name: 4,7,10,13,16,22,25,28,31,34,38,46-dodecaoxa-48-azapentacyclo[17.17.11.13,35.117,21.140,44]pentaconta-1,3(49),17(50),18,20,35,40(48),41,43-nonaene-39,45-dione;1-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethyl]pyridin-1-ium;dihexafluorophosphate
• PubChem CID: 71486049
• Molecular Formula: C51H63F12N3O14P2
• Molecular Weight: 1232.00 g/mol
• Exact Mass: 1231.36
• IUPAC Name: 4,7,10,13,16,22,25,28,31,34,38,46-dodecaoxa-48-azapentacyclo[17.17.11.13,35.117,21.140,44]pentaconta-1,3(49),17(50),18,20,35,40(48),41,43-nonaene-39,45-dione;1-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethyl]pyridin-1-ium;dihexafluorophosphate
• SMILES: C[n+]1ccc(CCc2cc[n+](C)cc2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O=C1OCc2cc3cc(c2)OCCOCCOCCOCCOc2cc(cc(c2)OCCOCCOCCOCCO3)COC(=O)c2cccc1n2
• InChI: InChI=1S/C37H45NO14.C14H18N2.2F6P/c39-36-34-2-1-3-35(38-34)37(40)52-27-29-22-32-25-33(23-29)50-19-15-46-11-7-42-5-9-44-13-17-48-31-21-28(26-51-36)20-30(24-31)47-16-12-43-8-4-41-6-10-45-14-18-49-32;1-15-9-5-13(6-10-15)3-4-14-7-11-16(2)12-8-14;2*1-7(2,3,4,5)6/h1-3,20-25H,4-19,26-27H2;5-12H,3-4H2,1-2H3;;/q;+2;2*-1
• InChIKey: JPJBECPSIJLQET-UHFFFAOYSA-N
• XLogP: 11.32
• TPSA: 165.55 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 3
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1232.00
LogP ≤ 5	11.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,7,10,13,16,22,25,28,31,34,38,46-dodecaoxa-48-azapentacyclo[17.17.11.13,35.117,21.140,44]pentaconta-1,3(49),17(50),18,20,35,40(48),41,43-nonaene-39,45-dione;1-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethyl]pyridin-1-ium;dihexafluorophosphate?

The IUPAC name of 4,7,10,13,16,22,25,28,31,34,38,46-dodecaoxa-48-azapentacyclo[17.17.11.13,35.117,21.140,44]pentaconta-1,3(49),17(50),18,20,35,40(48),41,43-nonaene-39,45-dione;1-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethyl]pyridin-1-ium;dihexafluorophosphate (CID 71486049) is 4,7,10,13,16,22,25,28,31,34,38,46-dodecaoxa-48-azapentacyclo[17.17.11.13,35.117,21.140,44]pentaconta-1,3(49),17(50),18,20,35,40(48),41,43-nonaene-39,45-dione;1-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethyl]pyridin-1-ium;dihexafluorophosphate.

What is the SMILES notation for 4,7,10,13,16,22,25,28,31,34,38,46-dodecaoxa-48-azapentacyclo[17.17.11.13,35.117,21.140,44]pentaconta-1,3(49),17(50),18,20,35,40(48),41,43-nonaene-39,45-dione;1-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethyl]pyridin-1-ium;dihexafluorophosphate?

The canonical SMILES for 4,7,10,13,16,22,25,28,31,34,38,46-dodecaoxa-48-azapentacyclo[17.17.11.13,35.117,21.140,44]pentaconta-1,3(49),17(50),18,20,35,40(48),41,43-nonaene-39,45-dione;1-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethyl]pyridin-1-ium;dihexafluorophosphate is C[n+]1ccc(CCc2cc[n+](C)cc2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O=C1OCc2cc3cc(c2)OCCOCCOCCOCCOc2cc(cc(c2)OCCOCCOCCOCCO3)COC(=O)c2cccc1n2.

What is the InChIKey of 4,7,10,13,16,22,25,28,31,34,38,46-dodecaoxa-48-azapentacyclo[17.17.11.13,35.117,21.140,44]pentaconta-1,3(49),17(50),18,20,35,40(48),41,43-nonaene-39,45-dione;1-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethyl]pyridin-1-ium;dihexafluorophosphate?

The InChIKey is JPJBECPSIJLQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45NO14.C14H18N2.2F6P/c39-36-34-2-1-3-35(38-34)37(40)52-27-29-22-32-25-33(23-29)50-19-15-46-11-7-42-5-9-44-13-17-48-31-21-28(26-51-36)20-30(24-31)47-16-12-43-8-4-41-6-10-45-14-18-49-32;1-15-9-5-13(6-10-15)3-4-14-7-11-16(2)12-8-14;2*1-7(2,3,4,5)6/h1-3,20-25H,4-19,26-27H2;5-12H,3-4H2,1-2H3;;/q;+2;2*-1.

What are the key properties of 4,7,10,13,16,22,25,28,31,34,38,46-dodecaoxa-48-azapentacyclo[17.17.11.13,35.117,21.140,44]pentaconta-1,3(49),17(50),18,20,35,40(48),41,43-nonaene-39,45-dione;1-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethyl]pyridin-1-ium;dihexafluorophosphate?

4,7,10,13,16,22,25,28,31,34,38,46-dodecaoxa-48-azapentacyclo[17.17.11.13,35.117,21.140,44]pentaconta-1,3(49),17(50),18,20,35,40(48),41,43-nonaene-39,45-dione;1-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethyl]pyridin-1-ium;dihexafluorophosphate has a molecular weight of 1232.00 g/mol, XLogP of 11.32, 3 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4,7,10,13,16,22,25,28,31,34,38,46-dodecaoxa-48-azapentacyclo[17.17.11.13,35.117,21.140,44]pentaconta-1,3(49),17(50),18,20,35,40(48),41,43-nonaene-39,45-dione;1-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethyl]pyridin-1-ium;dihexafluorophosphate is sourced from PubChem (CID 71486049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).