3-pentyloctyl 9-[4-(dimethylamino)butanoyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]-2-fluorooctadecanoate

C58H113FN2O5 — CID 169107491

IUPAC3-pentyloctyl 9-[4-(dimethylamino)butanoyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]-2-fluorooctadecanoate
SMILESCCCCCCCCCC(CCCCCCC(F)C(=O)OCCC(CCCCC)CCCCC)N(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)C(=O)CCCN(C)C
InChIInChI=1S/C58H113FN2O5/c1-8-13-18-19-20-22-31-41-54(42-32-24-25-33-43-55(59)58(64)66-51-47-53(39-29-16-11-4)40-30-17-12-5)61(56(62)44-36-48-60(6)7)49-35-26-21-23-34-45-57(63)65-50-46-52(37-27-14-9-2)38-28-15-10-3/h52-55H,8-51H2,1-7H3
InChIKeyUBDKIGZQBPEROJ-UHFFFAOYSA-N
MW937.55 g/mol
LogP17.11
Rot. Bonds51

About 3-pentyloctyl 9-[4-(dimethylamino)butanoyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]-2-fluorooctadecanoate

3-pentyloctyl 9-[4-(dimethylamino)butanoyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]-2-fluorooctadecanoate (PubChem CID 169107491) has the molecular formula C58H113FN2O5 and a molecular weight of 937.55 g/mol. Its IUPAC name is 3-pentyloctyl 9-[4-(dimethylamino)butanoyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]-2-fluorooctadecanoate.

Molecular Properties

Compound Name3-pentyloctyl 9-[4-(dimethylamino)butanoyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]-2-fluorooctadecanoate
PubChem CID169107491
Molecular FormulaC58H113FN2O5
Molecular Weight937.55 g/mol
Exact Mass936.86
IUPAC Name3-pentyloctyl 9-[4-(dimethylamino)butanoyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]-2-fluorooctadecanoate
SMILESCCCCCCCCCC(CCCCCCC(F)C(=O)OCCC(CCCCC)CCCCC)N(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)C(=O)CCCN(C)C
InChIInChI=1S/C58H113FN2O5/c1-8-13-18-19-20-22-31-41-54(42-32-24-25-33-43-55(59)58(64)66-51-47-53(39-29-16-11-4)40-30-17-12-5)61(56(62)44-36-48-60(6)7)49-35-26-21-23-34-45-57(63)65-50-46-52(37-27-14-9-2)38-28-15-10-3/h52-55H,8-51H2,1-7H3
InChIKeyUBDKIGZQBPEROJ-UHFFFAOYSA-N
XLogP17.11
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds51
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500937.55
LogP ≤ 517.11
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 9-[4-(dimethylamino)butanoyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]-2-fluorooctadecanoate?
The IUPAC name of 3-pentyloctyl 9-[4-(dimethylamino)butanoyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]-2-fluorooctadecanoate (CID 169107491) is 3-pentyloctyl 9-[4-(dimethylamino)butanoyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]-2-fluorooctadecanoate.
What is the SMILES notation for 3-pentyloctyl 9-[4-(dimethylamino)butanoyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]-2-fluorooctadecanoate?
The canonical SMILES for 3-pentyloctyl 9-[4-(dimethylamino)butanoyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]-2-fluorooctadecanoate is CCCCCCCCCC(CCCCCCC(F)C(=O)OCCC(CCCCC)CCCCC)N(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)C(=O)CCCN(C)C.
What is the InChIKey of 3-pentyloctyl 9-[4-(dimethylamino)butanoyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]-2-fluorooctadecanoate?
The InChIKey is UBDKIGZQBPEROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H113FN2O5/c1-8-13-18-19-20-22-31-41-54(42-32-24-25-33-43-55(59)58(64)66-51-47-53(39-29-16-11-4)40-30-17-12-5)61(56(62)44-36-48-60(6)7)49-35-26-21-23-34-45-57(63)65-50-46-52(37-27-14-9-2)38-28-15-10-3/h52-55H,8-51H2,1-7H3.
What are the key properties of 3-pentyloctyl 9-[4-(dimethylamino)butanoyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]-2-fluorooctadecanoate?
3-pentyloctyl 9-[4-(dimethylamino)butanoyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]-2-fluorooctadecanoate has a molecular weight of 937.55 g/mol, XLogP of 17.11, 51 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyloctyl 9-[4-(dimethylamino)butanoyl-[8-oxo-8-(3-pentyloctoxy)octyl]amino]-2-fluorooctadecanoate is sourced from PubChem (CID 169107491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).