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

C47H60F3NO15S — CID 24769227

IUPAC2-[2-(3,5-dimethylbenzoyl)oxyethylamino]ethyl 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)OCCNCCOC(=O)c2cc(C)cc(C)c2)c1.O=S(=O)(O)C(F)(F)F.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
InChIInChI=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)
InChIKeySRMRKJBRZYHTSU-UHFFFAOYSA-N
MW968.05 g/mol
LogP6.90
Rot. Bonds8

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

2-[2-(3,5-dimethylbenzoyl)oxyethylamino]ethyl 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 24769227) has the molecular formula C47H60F3NO15S and a molecular weight of 968.05 g/mol. Its IUPAC name is 2-[2-(3,5-dimethylbenzoyl)oxyethylamino]ethyl 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 Name2-[2-(3,5-dimethylbenzoyl)oxyethylamino]ethyl 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 CID24769227
Molecular FormulaC47H60F3NO15S
Molecular Weight968.05 g/mol
Exact Mass967.36
IUPAC Name2-[2-(3,5-dimethylbenzoyl)oxyethylamino]ethyl 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)OCCNCCOC(=O)c2cc(C)cc(C)c2)c1.O=S(=O)(O)C(F)(F)F.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
InChIInChI=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)
InChIKeySRMRKJBRZYHTSU-UHFFFAOYSA-N
XLogP6.90
TPSA192.84 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500968.05
LogP ≤ 56.90
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 2-[2-(3,5-dimethylbenzoyl)oxyethylamino]ethyl 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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Related Compounds

5-(3,5-Dimethylbenzoyl)oxypentyl 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;trifluoromethanesulfonate
CID 123321430
5-[5-(3,5-Dimethylbenzoyl)oxypentylamino]pentyl 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;trifluoromethanesulfonate
CID 160882225
2-[2-(3,5-Dimethylbenzoyl)oxyethylamino]ethyl 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;trifluoromethanesulfonate
CID 160916779
Bis(18-(2-butoxyethyl)-2,5,8,15,21-pentaoxa-18-azoniatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene);bis(4-carboxybenzoate);octahydrate
CID 139200652
[2-[2-(2-Methoxyphenoxy)ethylamino]-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 9014536
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
Anthracen-9-ylmethyl-[3-(3,5-dimethylbenzoyl)oxypropyl]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 11366642
[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
5-[5-(3,5-Dimethylbenzoyl)oxypentylamino]pentyl 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;2,2,2-trifluoroacetic acid
CID 45275465
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
[(3,5-Dimethylbenzoyl)oxymethylamino]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
CID 123402698
Carbanide;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
CID 157323178

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethylbenzoyl)oxyethylamino]ethyl 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 2-[2-(3,5-dimethylbenzoyl)oxyethylamino]ethyl 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 24769227) is 2-[2-(3,5-dimethylbenzoyl)oxyethylamino]ethyl 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 2-[2-(3,5-dimethylbenzoyl)oxyethylamino]ethyl 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 2-[2-(3,5-dimethylbenzoyl)oxyethylamino]ethyl 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)OCCNCCOC(=O)c2cc(C)cc(C)c2)c1.O=S(=O)(O)C(F)(F)F.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2.
What is the InChIKey of 2-[2-(3,5-dimethylbenzoyl)oxyethylamino]ethyl 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 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 2-[2-(3,5-dimethylbenzoyl)oxyethylamino]ethyl 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?
2-[2-(3,5-dimethylbenzoyl)oxyethylamino]ethyl 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 968.05 g/mol, XLogP of 6.90, 8 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethylbenzoyl)oxyethylamino]ethyl 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 24769227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).