5-(3,5-dimethoxybenzoyl)oxypentyl-[(3,5-dimethoxyphenyl)methyl]azanium;(3,5-dimethoxyphenyl)methyl-[[29-[[(3,5-dimethoxyphenyl)methylazaniumyl]methyl]-2,5,8,11,17,20,23,26-octaoxatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaen-14-yl]methyl]azanium;bis(33-tetradecoxy-10,13,16,19,22-pentaoxa-3,29,35-triazatetracyclo[29.3.1.04,9.023,28]pentatriaconta-1(34),4,6,8,23,25,27,31(35),32-nonaene);trihexafluorophosphate

C149H214F18N9O30P3 — CID 72737365

About 5-(3,5-dimethoxybenzoyl)oxypentyl-[(3,5-dimethoxyphenyl)methyl]azanium;(3,5-dimethoxyphenyl)methyl-[[29-[[(3,5-dimethoxyphenyl)methylazaniumyl]methyl]-2,5,8,11,17,20,23,26-octaoxatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaen-14-yl]methyl]azanium;bis(33-tetradecoxy-10,13,16,19,22-pentaoxa-3,29,35-triazatetracyclo[29.3.1.04,9.023,28]pentatriaconta-1(34),4,6,8,23,25,27,31(35),32-nonaene);trihexafluorophosphate

5-(3,5-dimethoxybenzoyl)oxypentyl-[(3,5-dimethoxyphenyl)methyl]azanium;(3,5-dimethoxyphenyl)methyl-[[29-[[(3,5-dimethoxyphenyl)methylazaniumyl]methyl]-2,5,8,11,17,20,23,26-octaoxatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaen-14-yl]methyl]azanium;bis(33-tetradecoxy-10,13,16,19,22-pentaoxa-3,29,35-triazatetracyclo[29.3.1.04,9.023,28]pentatriaconta-1(34),4,6,8,23,25,27,31(35),32-nonaene);trihexafluorophosphate (PubChem CID 72737365) has the molecular formula C149H214F18N9O30P3 and a molecular weight of 3046.27 g/mol. Its IUPAC name is 5-(3,5-dimethoxybenzoyl)oxypentyl-[(3,5-dimethoxyphenyl)methyl]azanium;(3,5-dimethoxyphenyl)methyl-[[29-[[(3,5-dimethoxyphenyl)methylazaniumyl]methyl]-2,5,8,11,17,20,23,26-octaoxatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaen-14-yl]methyl]azanium;bis(33-tetradecoxy-10,13,16,19,22-pentaoxa-3,29,35-triazatetracyclo[29.3.1.04,9.023,28]pentatriaconta-1(34),4,6,8,23,25,27,31(35),32-nonaene);trihexafluorophosphate.

Molecular Properties

• Compound Name: 5-(3,5-dimethoxybenzoyl)oxypentyl-[(3,5-dimethoxyphenyl)methyl]azanium;(3,5-dimethoxyphenyl)methyl-[[29-[[(3,5-dimethoxyphenyl)methylazaniumyl]methyl]-2,5,8,11,17,20,23,26-octaoxatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaen-14-yl]methyl]azanium;bis(33-tetradecoxy-10,13,16,19,22-pentaoxa-3,29,35-triazatetracyclo[29.3.1.04,9.023,28]pentatriaconta-1(34),4,6,8,23,25,27,31(35),32-nonaene);trihexafluorophosphate
• PubChem CID: 72737365
• Molecular Formula: C149H214F18N9O30P3
• Molecular Weight: 3046.27 g/mol
• Exact Mass: 3044.44
• IUPAC Name: 5-(3,5-dimethoxybenzoyl)oxypentyl-[(3,5-dimethoxyphenyl)methyl]azanium;(3,5-dimethoxyphenyl)methyl-[[29-[[(3,5-dimethoxyphenyl)methylazaniumyl]methyl]-2,5,8,11,17,20,23,26-octaoxatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaen-14-yl]methyl]azanium;bis(33-tetradecoxy-10,13,16,19,22-pentaoxa-3,29,35-triazatetracyclo[29.3.1.04,9.023,28]pentatriaconta-1(34),4,6,8,23,25,27,31(35),32-nonaene);trihexafluorophosphate
• SMILES: CCCCCCCCCCCCCCOc1cc2nc(c1)CNc1ccccc1OCCOCCOCCOCCOc1ccccc1NC2.CCCCCCCCCCCCCCOc1cc2nc(c1)CNc1ccccc1OCCOCCOCCOCCOc1ccccc1NC2.COc1cc(C[NH2+]CCCCCOC(=O)c2cc(OC)cc(OC)c2)cc(OC)c1.COc1cc(C[NH2+]Cc2cc3cc(c2)OCCOCCOCCOc2cc(C[NH2+]Cc4cc(OC)cc(OC)c4)cc(c2)OCCOCCOCCO3)cc(OC)c1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
• InChI: InChI=1S/C44H58N2O12.2C41H61N3O6.C23H31NO6.3F6P/c1-47-37-17-33(18-38(25-37)48-2)29-45-31-35-21-41-27-42(22-35)56-14-10-52-6-8-54-12-16-58-44-24-36(32-46-30-34-19-39(49-3)26-40(20-34)50-4)23-43(28-44)57-15-11-53-7-5-51-9-13-55-41;2*1-2-3-4-5-6-7-8-9-10-11-12-17-22-48-37-31-35-33-42-38-18-13-15-20-40(38)49-29-27-46-25-23-45-24-26-47-28-30-50-41-21-16-14-19-39(41)43-34-36(32-37)44-35;1-26-19-10-17(11-20(14-19)27-2)16-24-8-6-5-7-9-30-23(25)18-12-21(28-3)15-22(13-18)29-4;3*1-7(2,3,4,5)6/h17-28,45-46H,5-16,29-32H2,1-4H3;2*13-16,18-21,31-32,42-43H,2-12,17,22-30,33-34H2,1H3;10-15,24H,5-9,16H2,1-4H3;;;/q;;;;3*-1/p+3
• InChIKey: CJWXKGCTVYOICB-UHFFFAOYSA-Q
• XLogP: 34.92
• TPSA: 408.47 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 36
• Rotatable Bonds: 53
• Heavy Atoms: 209
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3046.27
LogP ≤ 5	34.92
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethoxybenzoyl)oxypentyl-[(3,5-dimethoxyphenyl)methyl]azanium;(3,5-dimethoxyphenyl)methyl-[[29-[[(3,5-dimethoxyphenyl)methylazaniumyl]methyl]-2,5,8,11,17,20,23,26-octaoxatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaen-14-yl]methyl]azanium;bis(33-tetradecoxy-10,13,16,19,22-pentaoxa-3,29,35-triazatetracyclo[29.3.1.04,9.023,28]pentatriaconta-1(34),4,6,8,23,25,27,31(35),32-nonaene);trihexafluorophosphate?

The IUPAC name of 5-(3,5-dimethoxybenzoyl)oxypentyl-[(3,5-dimethoxyphenyl)methyl]azanium;(3,5-dimethoxyphenyl)methyl-[[29-[[(3,5-dimethoxyphenyl)methylazaniumyl]methyl]-2,5,8,11,17,20,23,26-octaoxatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaen-14-yl]methyl]azanium;bis(33-tetradecoxy-10,13,16,19,22-pentaoxa-3,29,35-triazatetracyclo[29.3.1.04,9.023,28]pentatriaconta-1(34),4,6,8,23,25,27,31(35),32-nonaene);trihexafluorophosphate (CID 72737365) is 5-(3,5-dimethoxybenzoyl)oxypentyl-[(3,5-dimethoxyphenyl)methyl]azanium;(3,5-dimethoxyphenyl)methyl-[[29-[[(3,5-dimethoxyphenyl)methylazaniumyl]methyl]-2,5,8,11,17,20,23,26-octaoxatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaen-14-yl]methyl]azanium;bis(33-tetradecoxy-10,13,16,19,22-pentaoxa-3,29,35-triazatetracyclo[29.3.1.04,9.023,28]pentatriaconta-1(34),4,6,8,23,25,27,31(35),32-nonaene);trihexafluorophosphate.

What is the SMILES notation for 5-(3,5-dimethoxybenzoyl)oxypentyl-[(3,5-dimethoxyphenyl)methyl]azanium;(3,5-dimethoxyphenyl)methyl-[[29-[[(3,5-dimethoxyphenyl)methylazaniumyl]methyl]-2,5,8,11,17,20,23,26-octaoxatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaen-14-yl]methyl]azanium;bis(33-tetradecoxy-10,13,16,19,22-pentaoxa-3,29,35-triazatetracyclo[29.3.1.04,9.023,28]pentatriaconta-1(34),4,6,8,23,25,27,31(35),32-nonaene);trihexafluorophosphate?

The canonical SMILES for 5-(3,5-dimethoxybenzoyl)oxypentyl-[(3,5-dimethoxyphenyl)methyl]azanium;(3,5-dimethoxyphenyl)methyl-[[29-[[(3,5-dimethoxyphenyl)methylazaniumyl]methyl]-2,5,8,11,17,20,23,26-octaoxatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaen-14-yl]methyl]azanium;bis(33-tetradecoxy-10,13,16,19,22-pentaoxa-3,29,35-triazatetracyclo[29.3.1.04,9.023,28]pentatriaconta-1(34),4,6,8,23,25,27,31(35),32-nonaene);trihexafluorophosphate is CCCCCCCCCCCCCCOc1cc2nc(c1)CNc1ccccc1OCCOCCOCCOCCOc1ccccc1NC2.CCCCCCCCCCCCCCOc1cc2nc(c1)CNc1ccccc1OCCOCCOCCOCCOc1ccccc1NC2.COc1cc(C[NH2+]CCCCCOC(=O)c2cc(OC)cc(OC)c2)cc(OC)c1.COc1cc(C[NH2+]Cc2cc3cc(c2)OCCOCCOCCOc2cc(C[NH2+]Cc4cc(OC)cc(OC)c4)cc(c2)OCCOCCOCCO3)cc(OC)c1.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 5-(3,5-dimethoxybenzoyl)oxypentyl-[(3,5-dimethoxyphenyl)methyl]azanium;(3,5-dimethoxyphenyl)methyl-[[29-[[(3,5-dimethoxyphenyl)methylazaniumyl]methyl]-2,5,8,11,17,20,23,26-octaoxatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaen-14-yl]methyl]azanium;bis(33-tetradecoxy-10,13,16,19,22-pentaoxa-3,29,35-triazatetracyclo[29.3.1.04,9.023,28]pentatriaconta-1(34),4,6,8,23,25,27,31(35),32-nonaene);trihexafluorophosphate?

The InChIKey is CJWXKGCTVYOICB-UHFFFAOYSA-Q. The full InChI is InChI=1S/C44H58N2O12.2C41H61N3O6.C23H31NO6.3F6P/c1-47-37-17-33(18-38(25-37)48-2)29-45-31-35-21-41-27-42(22-35)56-14-10-52-6-8-54-12-16-58-44-24-36(32-46-30-34-19-39(49-3)26-40(20-34)50-4)23-43(28-44)57-15-11-53-7-5-51-9-13-55-41;2*1-2-3-4-5-6-7-8-9-10-11-12-17-22-48-37-31-35-33-42-38-18-13-15-20-40(38)49-29-27-46-25-23-45-24-26-47-28-30-50-41-21-16-14-19-39(41)43-34-36(32-37)44-35;1-26-19-10-17(11-20(14-19)27-2)16-24-8-6-5-7-9-30-23(25)18-12-21(28-3)15-22(13-18)29-4;3*1-7(2,3,4,5)6/h17-28,45-46H,5-16,29-32H2,1-4H3;2*13-16,18-21,31-32,42-43H,2-12,17,22-30,33-34H2,1H3;10-15,24H,5-9,16H2,1-4H3;;;/q;;;;3*-1/p+3.

What are the key properties of 5-(3,5-dimethoxybenzoyl)oxypentyl-[(3,5-dimethoxyphenyl)methyl]azanium;(3,5-dimethoxyphenyl)methyl-[[29-[[(3,5-dimethoxyphenyl)methylazaniumyl]methyl]-2,5,8,11,17,20,23,26-octaoxatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaen-14-yl]methyl]azanium;bis(33-tetradecoxy-10,13,16,19,22-pentaoxa-3,29,35-triazatetracyclo[29.3.1.04,9.023,28]pentatriaconta-1(34),4,6,8,23,25,27,31(35),32-nonaene);trihexafluorophosphate?

5-(3,5-dimethoxybenzoyl)oxypentyl-[(3,5-dimethoxyphenyl)methyl]azanium;(3,5-dimethoxyphenyl)methyl-[[29-[[(3,5-dimethoxyphenyl)methylazaniumyl]methyl]-2,5,8,11,17,20,23,26-octaoxatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaen-14-yl]methyl]azanium;bis(33-tetradecoxy-10,13,16,19,22-pentaoxa-3,29,35-triazatetracyclo[29.3.1.04,9.023,28]pentatriaconta-1(34),4,6,8,23,25,27,31(35),32-nonaene);trihexafluorophosphate has a molecular weight of 3046.27 g/mol, XLogP of 34.92, 53 rotatable bonds, 7 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,5-dimethoxybenzoyl)oxypentyl-[(3,5-dimethoxyphenyl)methyl]azanium;(3,5-dimethoxyphenyl)methyl-[[29-[[(3,5-dimethoxyphenyl)methylazaniumyl]methyl]-2,5,8,11,17,20,23,26-octaoxatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaen-14-yl]methyl]azanium;bis(33-tetradecoxy-10,13,16,19,22-pentaoxa-3,29,35-triazatetracyclo[29.3.1.04,9.023,28]pentatriaconta-1(34),4,6,8,23,25,27,31(35),32-nonaene);trihexafluorophosphate is sourced from PubChem (CID 72737365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).