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

C54H72F3NO14 — CID 45275465

IUPAC5-[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
SMILESCc1cc(C)cc(C(=O)OCCCCCNCCCCCOC(=O)c2cc(C)cc(C)c2)c1.O=C(O)C(F)(F)F.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
InChIInChI=1S/C28H39NO4.C24H32O8.C2HF3O2/c1-21-15-22(2)18-25(17-21)27(30)32-13-9-5-7-11-29-12-8-6-10-14-33-28(31)26-19-23(3)16-24(4)20-26;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;3-2(4,5)1(6)7/h15-20,29H,5-14H2,1-4H3;1-8H,9-20H2;(H,6,7)
InChIKeyQIEPORBLZPHBPZ-UHFFFAOYSA-N
MW1016.16 g/mol
LogP9.48
Rot. Bonds14

About 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

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 (PubChem CID 45275465) has the molecular formula C54H72F3NO14 and a molecular weight of 1016.16 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID45275465
Molecular FormulaC54H72F3NO14
Molecular Weight1016.16 g/mol
Exact Mass1015.49
IUPAC Name5-[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
SMILESCc1cc(C)cc(C(=O)OCCCCCNCCCCCOC(=O)c2cc(C)cc(C)c2)c1.O=C(O)C(F)(F)F.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
InChIInChI=1S/C28H39NO4.C24H32O8.C2HF3O2/c1-21-15-22(2)18-25(17-21)27(30)32-13-9-5-7-11-29-12-8-6-10-14-33-28(31)26-19-23(3)16-24(4)20-26;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;3-2(4,5)1(6)7/h15-20,29H,5-14H2,1-4H3;1-8H,9-20H2;(H,6,7)
InChIKeyQIEPORBLZPHBPZ-UHFFFAOYSA-N
XLogP9.48
TPSA175.77 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001016.16
LogP ≤ 59.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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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
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[4-[(3,5-Dimethylbenzoyl)oxymethyl]phenyl]methyl-(2,2-dimethylpropyl)azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate
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CID 139039231
[4-[(3,5-Dimethylbenzoyl)oxymethyl]phenyl]methyl-[(3,5-dimethylphenyl)methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate;hydrate
CID 139089961

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)cc(C(=O)OCCCCCNCCCCCOC(=O)c2cc(C)cc(C)c2)c1.O=C(O)C(F)(F)F.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2.
What is the InChIKey of 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?
The InChIKey is QIEPORBLZPHBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39NO4.C24H32O8.C2HF3O2/c1-21-15-22(2)18-25(17-21)27(30)32-13-9-5-7-11-29-12-8-6-10-14-33-28(31)26-19-23(3)16-24(4)20-26;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;3-2(4,5)1(6)7/h15-20,29H,5-14H2,1-4H3;1-8H,9-20H2;(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 1016.16 g/mol, XLogP of 9.48, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 45275465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).