[dideuterio-[4-[deuterio-[(3,5-dimethylphenyl)methylamino]methyl]phenyl]methyl] 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;trifluoromethanesulfonic acid

C51H62F3NO13S — CID 11557086

About [dideuterio-[4-[deuterio-[(3,5-dimethylphenyl)methylamino]methyl]phenyl]methyl] 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;trifluoromethanesulfonic acid

[dideuterio-[4-[deuterio-[(3,5-dimethylphenyl)methylamino]methyl]phenyl]methyl] 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;trifluoromethanesulfonic acid (PubChem CID 11557086) has the molecular formula C51H62F3NO13S and a molecular weight of 989.13 g/mol. Its IUPAC name is [dideuterio-[4-[deuterio-[(3,5-dimethylphenyl)methylamino]methyl]phenyl]methyl] 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;trifluoromethanesulfonic acid.

Molecular Properties

• Compound Name: [dideuterio-[4-[deuterio-[(3,5-dimethylphenyl)methylamino]methyl]phenyl]methyl] 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;trifluoromethanesulfonic acid
• PubChem CID: 11557086
• Molecular Formula: C51H62F3NO13S
• Molecular Weight: 989.13 g/mol
• Exact Mass: 988.41
• IUPAC Name: [dideuterio-[4-[deuterio-[(3,5-dimethylphenyl)methylamino]methyl]phenyl]methyl] 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;trifluoromethanesulfonic acid
• SMILES: O=S(=O)(O)C(F)(F)F.[2H]C(NCc1cc(C)cc(C)c1)c1ccc(C([2H])([2H])OC(=O)c2cc(C)cc(C)c2)cc1.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
• InChI: InChI=1S/C26H29NO2.C24H32O8.CHF3O3S/c1-18-9-19(2)12-24(11-18)16-27-15-22-5-7-23(8-6-22)17-29-26(28)25-13-20(3)10-21(4)14-25;1-2-6-22-21(5-1)29-17-13-25-9-10-27-15-19-31-23-7-3-4-8-24(23)32-20-16-28-12-11-26-14-18-30-22;2-1(3,4)8(5,6)7/h5-14,27H,15-17H2,1-4H3;1-8H,9-20H2;(H,5,6,7)/i15D,17D2
• InChIKey: WQWPOOHYOTYTRI-PBUCZMDKSA-N
• XLogP: 8.94
• TPSA: 166.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	989.13
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [dideuterio-[4-[deuterio-[(3,5-dimethylphenyl)methylamino]methyl]phenyl]methyl] 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;trifluoromethanesulfonic acid?

The IUPAC name of [dideuterio-[4-[deuterio-[(3,5-dimethylphenyl)methylamino]methyl]phenyl]methyl] 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;trifluoromethanesulfonic acid (CID 11557086) is [dideuterio-[4-[deuterio-[(3,5-dimethylphenyl)methylamino]methyl]phenyl]methyl] 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;trifluoromethanesulfonic acid.

What is the SMILES notation for [dideuterio-[4-[deuterio-[(3,5-dimethylphenyl)methylamino]methyl]phenyl]methyl] 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;trifluoromethanesulfonic acid?

The canonical SMILES for [dideuterio-[4-[deuterio-[(3,5-dimethylphenyl)methylamino]methyl]phenyl]methyl] 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;trifluoromethanesulfonic acid is O=S(=O)(O)C(F)(F)F.[2H]C(NCc1cc(C)cc(C)c1)c1ccc(C([2H])([2H])OC(=O)c2cc(C)cc(C)c2)cc1.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2.

What is the InChIKey of [dideuterio-[4-[deuterio-[(3,5-dimethylphenyl)methylamino]methyl]phenyl]methyl] 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;trifluoromethanesulfonic acid?

The InChIKey is WQWPOOHYOTYTRI-PBUCZMDKSA-N. The full InChI is InChI=1S/C26H29NO2.C24H32O8.CHF3O3S/c1-18-9-19(2)12-24(11-18)16-27-15-22-5-7-23(8-6-22)17-29-26(28)25-13-20(3)10-21(4)14-25;1-2-6-22-21(5-1)29-17-13-25-9-10-27-15-19-31-23-7-3-4-8-24(23)32-20-16-28-12-11-26-14-18-30-22;2-1(3,4)8(5,6)7/h5-14,27H,15-17H2,1-4H3;1-8H,9-20H2;(H,5,6,7)/i15D,17D2;;.

What are the key properties of [dideuterio-[4-[deuterio-[(3,5-dimethylphenyl)methylamino]methyl]phenyl]methyl] 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;trifluoromethanesulfonic acid?

[dideuterio-[4-[deuterio-[(3,5-dimethylphenyl)methylamino]methyl]phenyl]methyl] 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;trifluoromethanesulfonic acid has a molecular weight of 989.13 g/mol, XLogP of 8.94, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [dideuterio-[4-[deuterio-[(3,5-dimethylphenyl)methylamino]methyl]phenyl]methyl] 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;trifluoromethanesulfonic acid is sourced from PubChem (CID 11557086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).