bis(2-butyloctyl) 10-[2-fluorononanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate

C59H113FN2O5 — CID 168943900

IUPACbis(2-butyloctyl) 10-[2-fluorononanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate
SMILESCCCCCCCC(F)C(=O)N(CCCN1CCCC1)C(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)CCCCCCCCC(=O)OCC(CCCC)CCCCCC
InChIInChI=1S/C59H113FN2O5/c1-6-11-16-23-32-44-56(60)59(65)62(50-37-49-61-47-35-36-48-61)55(42-30-24-19-21-26-33-45-57(63)66-51-53(38-14-9-4)40-28-17-12-7-2)43-31-25-20-22-27-34-46-58(64)67-52-54(39-15-10-5)41-29-18-13-8-3/h53-56H,6-52H2,1-5H3
InChIKeyMKWGCFIOCJYNJI-UHFFFAOYSA-N
MW949.56 g/mol
LogP17.25
Rot. Bonds50

About bis(2-butyloctyl) 10-[2-fluorononanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate

bis(2-butyloctyl) 10-[2-fluorononanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate (PubChem CID 168943900) has the molecular formula C59H113FN2O5 and a molecular weight of 949.56 g/mol. Its IUPAC name is bis(2-butyloctyl) 10-[2-fluorononanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate.

Molecular Properties

Compound Namebis(2-butyloctyl) 10-[2-fluorononanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate
PubChem CID168943900
Molecular FormulaC59H113FN2O5
Molecular Weight949.56 g/mol
Exact Mass948.86
IUPAC Namebis(2-butyloctyl) 10-[2-fluorononanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate
SMILESCCCCCCCC(F)C(=O)N(CCCN1CCCC1)C(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)CCCCCCCCC(=O)OCC(CCCC)CCCCCC
InChIInChI=1S/C59H113FN2O5/c1-6-11-16-23-32-44-56(60)59(65)62(50-37-49-61-47-35-36-48-61)55(42-30-24-19-21-26-33-45-57(63)66-51-53(38-14-9-4)40-28-17-12-7-2)43-31-25-20-22-27-34-46-58(64)67-52-54(39-15-10-5)41-29-18-13-8-3/h53-56H,6-52H2,1-5H3
InChIKeyMKWGCFIOCJYNJI-UHFFFAOYSA-N
XLogP17.25
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds50
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.56
LogP ≤ 517.25
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 bis(2-butyloctyl) 10-[2-fluorononanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate?
The IUPAC name of bis(2-butyloctyl) 10-[2-fluorononanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate (CID 168943900) is bis(2-butyloctyl) 10-[2-fluorononanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate.
What is the SMILES notation for bis(2-butyloctyl) 10-[2-fluorononanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate?
The canonical SMILES for bis(2-butyloctyl) 10-[2-fluorononanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate is CCCCCCCC(F)C(=O)N(CCCN1CCCC1)C(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)CCCCCCCCC(=O)OCC(CCCC)CCCCCC.
What is the InChIKey of bis(2-butyloctyl) 10-[2-fluorononanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate?
The InChIKey is MKWGCFIOCJYNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H113FN2O5/c1-6-11-16-23-32-44-56(60)59(65)62(50-37-49-61-47-35-36-48-61)55(42-30-24-19-21-26-33-45-57(63)66-51-53(38-14-9-4)40-28-17-12-7-2)43-31-25-20-22-27-34-46-58(64)67-52-54(39-15-10-5)41-29-18-13-8-3/h53-56H,6-52H2,1-5H3.
What are the key properties of bis(2-butyloctyl) 10-[2-fluorononanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate?
bis(2-butyloctyl) 10-[2-fluorononanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate has a molecular weight of 949.56 g/mol, XLogP of 17.25, 50 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-butyloctyl) 10-[2-fluorononanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate is sourced from PubChem (CID 168943900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).