bis(2-butyloctyl) 10-[decyl-[6-(dimethylamino)-2-fluorohexanoyl]amino]nonadecanedioate

C61H119FN2O5 — CID 168943858

IUPACbis(2-butyloctyl) 10-[decyl-[6-(dimethylamino)-2-fluorohexanoyl]amino]nonadecanedioate
SMILESCCCCCCCCCCN(C(=O)C(F)CCCCN(C)C)C(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)CCCCCCCCC(=O)OCC(CCCC)CCCCCC
InChIInChI=1S/C61H119FN2O5/c1-8-13-18-21-22-27-32-40-52-64(61(67)58(62)48-39-41-51-63(6)7)57(46-35-28-23-25-30-37-49-59(65)68-53-55(42-16-11-4)44-33-19-14-9-2)47-36-29-24-26-31-38-50-60(66)69-54-56(43-17-12-5)45-34-20-15-10-3/h55-58H,8-54H2,1-7H3
InChIKeyDCEQWUHMVLEFRQ-UHFFFAOYSA-N
MW979.63 g/mol
LogP18.28
Rot. Bonds54

About bis(2-butyloctyl) 10-[decyl-[6-(dimethylamino)-2-fluorohexanoyl]amino]nonadecanedioate

bis(2-butyloctyl) 10-[decyl-[6-(dimethylamino)-2-fluorohexanoyl]amino]nonadecanedioate (PubChem CID 168943858) has the molecular formula C61H119FN2O5 and a molecular weight of 979.63 g/mol. Its IUPAC name is bis(2-butyloctyl) 10-[decyl-[6-(dimethylamino)-2-fluorohexanoyl]amino]nonadecanedioate.

Molecular Properties

Compound Namebis(2-butyloctyl) 10-[decyl-[6-(dimethylamino)-2-fluorohexanoyl]amino]nonadecanedioate
PubChem CID168943858
Molecular FormulaC61H119FN2O5
Molecular Weight979.63 g/mol
Exact Mass978.91
IUPAC Namebis(2-butyloctyl) 10-[decyl-[6-(dimethylamino)-2-fluorohexanoyl]amino]nonadecanedioate
SMILESCCCCCCCCCCN(C(=O)C(F)CCCCN(C)C)C(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)CCCCCCCCC(=O)OCC(CCCC)CCCCCC
InChIInChI=1S/C61H119FN2O5/c1-8-13-18-21-22-27-32-40-52-64(61(67)58(62)48-39-41-51-63(6)7)57(46-35-28-23-25-30-37-49-59(65)68-53-55(42-16-11-4)44-33-19-14-9-2)47-36-29-24-26-31-38-50-60(66)69-54-56(43-17-12-5)45-34-20-15-10-3/h55-58H,8-54H2,1-7H3
InChIKeyDCEQWUHMVLEFRQ-UHFFFAOYSA-N
XLogP18.28
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds54
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500979.63
LogP ≤ 518.28
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-[decyl-[6-(dimethylamino)-2-fluorohexanoyl]amino]nonadecanedioate?
The IUPAC name of bis(2-butyloctyl) 10-[decyl-[6-(dimethylamino)-2-fluorohexanoyl]amino]nonadecanedioate (CID 168943858) is bis(2-butyloctyl) 10-[decyl-[6-(dimethylamino)-2-fluorohexanoyl]amino]nonadecanedioate.
What is the SMILES notation for bis(2-butyloctyl) 10-[decyl-[6-(dimethylamino)-2-fluorohexanoyl]amino]nonadecanedioate?
The canonical SMILES for bis(2-butyloctyl) 10-[decyl-[6-(dimethylamino)-2-fluorohexanoyl]amino]nonadecanedioate is CCCCCCCCCCN(C(=O)C(F)CCCCN(C)C)C(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)CCCCCCCCC(=O)OCC(CCCC)CCCCCC.
What is the InChIKey of bis(2-butyloctyl) 10-[decyl-[6-(dimethylamino)-2-fluorohexanoyl]amino]nonadecanedioate?
The InChIKey is DCEQWUHMVLEFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H119FN2O5/c1-8-13-18-21-22-27-32-40-52-64(61(67)58(62)48-39-41-51-63(6)7)57(46-35-28-23-25-30-37-49-59(65)68-53-55(42-16-11-4)44-33-19-14-9-2)47-36-29-24-26-31-38-50-60(66)69-54-56(43-17-12-5)45-34-20-15-10-3/h55-58H,8-54H2,1-7H3.
What are the key properties of bis(2-butyloctyl) 10-[decyl-[6-(dimethylamino)-2-fluorohexanoyl]amino]nonadecanedioate?
bis(2-butyloctyl) 10-[decyl-[6-(dimethylamino)-2-fluorohexanoyl]amino]nonadecanedioate has a molecular weight of 979.63 g/mol, XLogP of 18.28, 54 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-butyloctyl) 10-[decyl-[6-(dimethylamino)-2-fluorohexanoyl]amino]nonadecanedioate is sourced from PubChem (CID 168943858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).