bis(2-butyloctyl) 10-[2-fluorononanoyl(4-pyrrolidin-1-ylbutyl)amino]nonadecanedioate

C60H115FN2O5 — CID 168943897

IUPACbis(2-butyloctyl) 10-[2-fluorononanoyl(4-pyrrolidin-1-ylbutyl)amino]nonadecanedioate
SMILESCCCCCCCC(F)C(=O)N(CCCCN1CCCC1)C(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)CCCCCCCCC(=O)OCC(CCCC)CCCCCC
InChIInChI=1S/C60H115FN2O5/c1-6-11-16-23-32-45-57(61)60(66)63(51-38-37-50-62-48-35-36-49-62)56(43-30-24-19-21-26-33-46-58(64)67-52-54(39-14-9-4)41-28-17-12-7-2)44-31-25-20-22-27-34-47-59(65)68-53-55(40-15-10-5)42-29-18-13-8-3/h54-57H,6-53H2,1-5H3
InChIKeyONPZGUFFWHPMMI-UHFFFAOYSA-N
MW963.59 g/mol
LogP17.64
Rot. Bonds51

About bis(2-butyloctyl) 10-[2-fluorononanoyl(4-pyrrolidin-1-ylbutyl)amino]nonadecanedioate

bis(2-butyloctyl) 10-[2-fluorononanoyl(4-pyrrolidin-1-ylbutyl)amino]nonadecanedioate (PubChem CID 168943897) has the molecular formula C60H115FN2O5 and a molecular weight of 963.59 g/mol. Its IUPAC name is bis(2-butyloctyl) 10-[2-fluorononanoyl(4-pyrrolidin-1-ylbutyl)amino]nonadecanedioate.

Molecular Properties

Compound Namebis(2-butyloctyl) 10-[2-fluorononanoyl(4-pyrrolidin-1-ylbutyl)amino]nonadecanedioate
PubChem CID168943897
Molecular FormulaC60H115FN2O5
Molecular Weight963.59 g/mol
Exact Mass962.88
IUPAC Namebis(2-butyloctyl) 10-[2-fluorononanoyl(4-pyrrolidin-1-ylbutyl)amino]nonadecanedioate
SMILESCCCCCCCC(F)C(=O)N(CCCCN1CCCC1)C(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)CCCCCCCCC(=O)OCC(CCCC)CCCCCC
InChIInChI=1S/C60H115FN2O5/c1-6-11-16-23-32-45-57(61)60(66)63(51-38-37-50-62-48-35-36-49-62)56(43-30-24-19-21-26-33-46-58(64)67-52-54(39-14-9-4)41-28-17-12-7-2)44-31-25-20-22-27-34-47-59(65)68-53-55(40-15-10-5)42-29-18-13-8-3/h54-57H,6-53H2,1-5H3
InChIKeyONPZGUFFWHPMMI-UHFFFAOYSA-N
XLogP17.64
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds51
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.59
LogP ≤ 517.64
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(4-pyrrolidin-1-ylbutyl)amino]nonadecanedioate?
The IUPAC name of bis(2-butyloctyl) 10-[2-fluorononanoyl(4-pyrrolidin-1-ylbutyl)amino]nonadecanedioate (CID 168943897) is bis(2-butyloctyl) 10-[2-fluorononanoyl(4-pyrrolidin-1-ylbutyl)amino]nonadecanedioate.
What is the SMILES notation for bis(2-butyloctyl) 10-[2-fluorononanoyl(4-pyrrolidin-1-ylbutyl)amino]nonadecanedioate?
The canonical SMILES for bis(2-butyloctyl) 10-[2-fluorononanoyl(4-pyrrolidin-1-ylbutyl)amino]nonadecanedioate is CCCCCCCC(F)C(=O)N(CCCCN1CCCC1)C(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)CCCCCCCCC(=O)OCC(CCCC)CCCCCC.
What is the InChIKey of bis(2-butyloctyl) 10-[2-fluorononanoyl(4-pyrrolidin-1-ylbutyl)amino]nonadecanedioate?
The InChIKey is ONPZGUFFWHPMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H115FN2O5/c1-6-11-16-23-32-45-57(61)60(66)63(51-38-37-50-62-48-35-36-49-62)56(43-30-24-19-21-26-33-46-58(64)67-52-54(39-14-9-4)41-28-17-12-7-2)44-31-25-20-22-27-34-47-59(65)68-53-55(40-15-10-5)42-29-18-13-8-3/h54-57H,6-53H2,1-5H3.
What are the key properties of bis(2-butyloctyl) 10-[2-fluorononanoyl(4-pyrrolidin-1-ylbutyl)amino]nonadecanedioate?
bis(2-butyloctyl) 10-[2-fluorononanoyl(4-pyrrolidin-1-ylbutyl)amino]nonadecanedioate has a molecular weight of 963.59 g/mol, XLogP of 17.64, 51 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(4-pyrrolidin-1-ylbutyl)amino]nonadecanedioate is sourced from PubChem (CID 168943897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).