3-[2-(3,5-dimethylbenzoyl)oxyethylamino]propyl 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

C48H62F3NO15S — CID 46194404

IUPAC3-[2-(3,5-dimethylbenzoyl)oxyethylamino]propyl 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
SMILESCc1cc(C)cc(C(=O)OCCCNCCOC(=O)c2cc(C)cc(C)c2)c1.O=S(=O)(O)C(F)(F)F.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
InChIInChI=1S/C24H32O8.C23H29NO4.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;1-16-10-17(2)13-20(12-16)22(25)27-8-5-6-24-7-9-28-23(26)21-14-18(3)11-19(4)15-21;2-1(3,4)8(5,6)7/h1-8H,9-20H2;10-15,24H,5-9H2,1-4H3;(H,5,6,7)
InChIKeyGEYPWCPNZCPURP-UHFFFAOYSA-N
MW982.08 g/mol
LogP7.29
Rot. Bonds9

About 3-[2-(3,5-dimethylbenzoyl)oxyethylamino]propyl 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

3-[2-(3,5-dimethylbenzoyl)oxyethylamino]propyl 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 46194404) has the molecular formula C48H62F3NO15S and a molecular weight of 982.08 g/mol. Its IUPAC name is 3-[2-(3,5-dimethylbenzoyl)oxyethylamino]propyl 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 Name3-[2-(3,5-dimethylbenzoyl)oxyethylamino]propyl 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 CID46194404
Molecular FormulaC48H62F3NO15S
Molecular Weight982.08 g/mol
Exact Mass981.38
IUPAC Name3-[2-(3,5-dimethylbenzoyl)oxyethylamino]propyl 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
SMILESCc1cc(C)cc(C(=O)OCCCNCCOC(=O)c2cc(C)cc(C)c2)c1.O=S(=O)(O)C(F)(F)F.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
InChIInChI=1S/C24H32O8.C23H29NO4.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;1-16-10-17(2)13-20(12-16)22(25)27-8-5-6-24-7-9-28-23(26)21-14-18(3)11-19(4)15-21;2-1(3,4)8(5,6)7/h1-8H,9-20H2;10-15,24H,5-9H2,1-4H3;(H,5,6,7)
InChIKeyGEYPWCPNZCPURP-UHFFFAOYSA-N
XLogP7.29
TPSA192.84 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500982.08
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

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'}

Analyze 3-[2-(3,5-dimethylbenzoyl)oxyethylamino]propyl 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-dimethylbenzoyl)oxyethylamino]propyl 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 3-[2-(3,5-dimethylbenzoyl)oxyethylamino]propyl 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 46194404) is 3-[2-(3,5-dimethylbenzoyl)oxyethylamino]propyl 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 3-[2-(3,5-dimethylbenzoyl)oxyethylamino]propyl 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 3-[2-(3,5-dimethylbenzoyl)oxyethylamino]propyl 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 Cc1cc(C)cc(C(=O)OCCCNCCOC(=O)c2cc(C)cc(C)c2)c1.O=S(=O)(O)C(F)(F)F.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2.
What is the InChIKey of 3-[2-(3,5-dimethylbenzoyl)oxyethylamino]propyl 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 GEYPWCPNZCPURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O8.C23H29NO4.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;1-16-10-17(2)13-20(12-16)22(25)27-8-5-6-24-7-9-28-23(26)21-14-18(3)11-19(4)15-21;2-1(3,4)8(5,6)7/h1-8H,9-20H2;10-15,24H,5-9H2,1-4H3;(H,5,6,7).
What are the key properties of 3-[2-(3,5-dimethylbenzoyl)oxyethylamino]propyl 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?
3-[2-(3,5-dimethylbenzoyl)oxyethylamino]propyl 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 982.08 g/mol, XLogP of 7.29, 9 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-dimethylbenzoyl)oxyethylamino]propyl 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 46194404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).