3-pentyloctyl 8-[4-(dimethylamino)butanoyl-[6-fluoro-7-oxo-7-(3-pentyloctoxy)heptyl]amino]octadecanoate

C57H111FN2O5 — CID 169107450

IUPAC3-pentyloctyl 8-[4-(dimethylamino)butanoyl-[6-fluoro-7-oxo-7-(3-pentyloctoxy)heptyl]amino]octadecanoate
SMILESCCCCCCCCCCC(CCCCCCC(=O)OCCC(CCCCC)CCCCC)N(CCCCCC(F)C(=O)OCCC(CCCCC)CCCCC)C(=O)CCCN(C)C
InChIInChI=1S/C57H111FN2O5/c1-8-13-18-19-20-21-22-30-40-53(41-31-23-24-33-44-56(62)64-49-45-51(36-26-14-9-2)37-27-15-10-3)60(55(61)43-35-47-59(6)7)48-34-25-32-42-54(58)57(63)65-50-46-52(38-28-16-11-4)39-29-17-12-5/h51-54H,8-50H2,1-7H3
InChIKeyLHRYUDBBEZCVMB-UHFFFAOYSA-N
MW923.52 g/mol
LogP16.72
Rot. Bonds50

About 3-pentyloctyl 8-[4-(dimethylamino)butanoyl-[6-fluoro-7-oxo-7-(3-pentyloctoxy)heptyl]amino]octadecanoate

3-pentyloctyl 8-[4-(dimethylamino)butanoyl-[6-fluoro-7-oxo-7-(3-pentyloctoxy)heptyl]amino]octadecanoate (PubChem CID 169107450) has the molecular formula C57H111FN2O5 and a molecular weight of 923.52 g/mol. Its IUPAC name is 3-pentyloctyl 8-[4-(dimethylamino)butanoyl-[6-fluoro-7-oxo-7-(3-pentyloctoxy)heptyl]amino]octadecanoate.

Molecular Properties

Compound Name3-pentyloctyl 8-[4-(dimethylamino)butanoyl-[6-fluoro-7-oxo-7-(3-pentyloctoxy)heptyl]amino]octadecanoate
PubChem CID169107450
Molecular FormulaC57H111FN2O5
Molecular Weight923.52 g/mol
Exact Mass922.85
IUPAC Name3-pentyloctyl 8-[4-(dimethylamino)butanoyl-[6-fluoro-7-oxo-7-(3-pentyloctoxy)heptyl]amino]octadecanoate
SMILESCCCCCCCCCCC(CCCCCCC(=O)OCCC(CCCCC)CCCCC)N(CCCCCC(F)C(=O)OCCC(CCCCC)CCCCC)C(=O)CCCN(C)C
InChIInChI=1S/C57H111FN2O5/c1-8-13-18-19-20-21-22-30-40-53(41-31-23-24-33-44-56(62)64-49-45-51(36-26-14-9-2)37-27-15-10-3)60(55(61)43-35-47-59(6)7)48-34-25-32-42-54(58)57(63)65-50-46-52(38-28-16-11-4)39-29-17-12-5/h51-54H,8-50H2,1-7H3
InChIKeyLHRYUDBBEZCVMB-UHFFFAOYSA-N
XLogP16.72
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds50
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.52
LogP ≤ 516.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-pentyloctyl 8-[4-(dimethylamino)butanoyl-[6-fluoro-7-oxo-7-(3-pentyloctoxy)heptyl]amino]octadecanoate?
The IUPAC name of 3-pentyloctyl 8-[4-(dimethylamino)butanoyl-[6-fluoro-7-oxo-7-(3-pentyloctoxy)heptyl]amino]octadecanoate (CID 169107450) is 3-pentyloctyl 8-[4-(dimethylamino)butanoyl-[6-fluoro-7-oxo-7-(3-pentyloctoxy)heptyl]amino]octadecanoate.
What is the SMILES notation for 3-pentyloctyl 8-[4-(dimethylamino)butanoyl-[6-fluoro-7-oxo-7-(3-pentyloctoxy)heptyl]amino]octadecanoate?
The canonical SMILES for 3-pentyloctyl 8-[4-(dimethylamino)butanoyl-[6-fluoro-7-oxo-7-(3-pentyloctoxy)heptyl]amino]octadecanoate is CCCCCCCCCCC(CCCCCCC(=O)OCCC(CCCCC)CCCCC)N(CCCCCC(F)C(=O)OCCC(CCCCC)CCCCC)C(=O)CCCN(C)C.
What is the InChIKey of 3-pentyloctyl 8-[4-(dimethylamino)butanoyl-[6-fluoro-7-oxo-7-(3-pentyloctoxy)heptyl]amino]octadecanoate?
The InChIKey is LHRYUDBBEZCVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H111FN2O5/c1-8-13-18-19-20-21-22-30-40-53(41-31-23-24-33-44-56(62)64-49-45-51(36-26-14-9-2)37-27-15-10-3)60(55(61)43-35-47-59(6)7)48-34-25-32-42-54(58)57(63)65-50-46-52(38-28-16-11-4)39-29-17-12-5/h51-54H,8-50H2,1-7H3.
What are the key properties of 3-pentyloctyl 8-[4-(dimethylamino)butanoyl-[6-fluoro-7-oxo-7-(3-pentyloctoxy)heptyl]amino]octadecanoate?
3-pentyloctyl 8-[4-(dimethylamino)butanoyl-[6-fluoro-7-oxo-7-(3-pentyloctoxy)heptyl]amino]octadecanoate has a molecular weight of 923.52 g/mol, XLogP of 16.72, 50 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyloctyl 8-[4-(dimethylamino)butanoyl-[6-fluoro-7-oxo-7-(3-pentyloctoxy)heptyl]amino]octadecanoate is sourced from PubChem (CID 169107450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).