bis[2-(3,5-dimethylbenzoyl)oxyethyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;trifluoromethanesulfonate

C47H60F3NO15S — CID 11263158

About bis[2-(3,5-dimethylbenzoyl)oxyethyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;trifluoromethanesulfonate

bis[2-(3,5-dimethylbenzoyl)oxyethyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;trifluoromethanesulfonate (PubChem CID 11263158) has the molecular formula C47H60F3NO15S and a molecular weight of 968.05 g/mol. Its IUPAC name is bis[2-(3,5-dimethylbenzoyl)oxyethyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;trifluoromethanesulfonate.

Molecular Properties

• Compound Name: bis[2-(3,5-dimethylbenzoyl)oxyethyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;trifluoromethanesulfonate
• PubChem CID: 11263158
• Molecular Formula: C47H60F3NO15S
• Molecular Weight: 968.05 g/mol
• Exact Mass: 967.36
• IUPAC Name: bis[2-(3,5-dimethylbenzoyl)oxyethyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;trifluoromethanesulfonate
• SMILES: Cc1cc(C)cc(C(=O)OCC[NH2+]CCOC(=O)c2cc(C)cc(C)c2)c1.O=S(=O)([O-])C(F)(F)F.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
• InChI: InChI=1S/C24H32O8.C22H27NO4.CHF3O3S/c1-2-6-22-21(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;1-15-9-16(2)12-19(11-15)21(24)26-7-5-23-6-8-27-22(25)20-13-17(3)10-18(4)14-20;2-1(3,4)8(5,6)7/h1-8H,9-20H2;9-14,23H,5-8H2,1-4H3;(H,5,6,7)
• InChIKey: SRMRKJBRZYHTSU-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 200.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	968.05
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis[2-(3,5-dimethylbenzoyl)oxyethyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;trifluoromethanesulfonate?

The IUPAC name of bis[2-(3,5-dimethylbenzoyl)oxyethyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;trifluoromethanesulfonate (CID 11263158) is bis[2-(3,5-dimethylbenzoyl)oxyethyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;trifluoromethanesulfonate.

What is the SMILES notation for bis[2-(3,5-dimethylbenzoyl)oxyethyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;trifluoromethanesulfonate?

The canonical SMILES for bis[2-(3,5-dimethylbenzoyl)oxyethyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;trifluoromethanesulfonate is Cc1cc(C)cc(C(=O)OCC[NH2+]CCOC(=O)c2cc(C)cc(C)c2)c1.O=S(=O)([O-])C(F)(F)F.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2.

What is the InChIKey of bis[2-(3,5-dimethylbenzoyl)oxyethyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;trifluoromethanesulfonate?

The InChIKey is SRMRKJBRZYHTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O8.C22H27NO4.CHF3O3S/c1-2-6-22-21(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;1-15-9-16(2)12-19(11-15)21(24)26-7-5-23-6-8-27-22(25)20-13-17(3)10-18(4)14-20;2-1(3,4)8(5,6)7/h1-8H,9-20H2;9-14,23H,5-8H2,1-4H3;(H,5,6,7).

What are the key properties of bis[2-(3,5-dimethylbenzoyl)oxyethyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;trifluoromethanesulfonate?

bis[2-(3,5-dimethylbenzoyl)oxyethyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;trifluoromethanesulfonate has a molecular weight of 968.05 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for bis[2-(3,5-dimethylbenzoyl)oxyethyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;trifluoromethanesulfonate is sourced from PubChem (CID 11263158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).