bis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(8-fluorooctanoyl)amino]tetradecanedioate

C59H115FN2O5 — CID 156530389

IUPACbis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(8-fluorooctanoyl)amino]tetradecanedioate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCCC(CCCCCC(=O)OCC(CCCCCC)CCCCCCCC)N(CCCN(C)C)C(=O)CCCCCCCF
InChIInChI=1S/C59H115FN2O5/c1-7-11-15-19-22-31-42-54(40-29-17-13-9-3)52-66-58(64)47-36-26-25-33-44-56(62(51-39-50-61(5)6)57(63)46-35-24-21-27-38-49-60)45-34-28-37-48-59(65)67-53-55(41-30-18-14-10-4)43-32-23-20-16-12-8-2/h54-56H,7-53H2,1-6H3
InChIKeyJEOLCLFDWXZEHX-UHFFFAOYSA-N
MW951.58 g/mol
LogP17.50
Rot. Bonds53

About bis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(8-fluorooctanoyl)amino]tetradecanedioate

bis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(8-fluorooctanoyl)amino]tetradecanedioate (PubChem CID 156530389) has the molecular formula C59H115FN2O5 and a molecular weight of 951.58 g/mol. Its IUPAC name is bis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(8-fluorooctanoyl)amino]tetradecanedioate.

Molecular Properties

Compound Namebis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(8-fluorooctanoyl)amino]tetradecanedioate
PubChem CID156530389
Molecular FormulaC59H115FN2O5
Molecular Weight951.58 g/mol
Exact Mass950.88
IUPAC Namebis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(8-fluorooctanoyl)amino]tetradecanedioate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCCC(CCCCCC(=O)OCC(CCCCCC)CCCCCCCC)N(CCCN(C)C)C(=O)CCCCCCCF
InChIInChI=1S/C59H115FN2O5/c1-7-11-15-19-22-31-42-54(40-29-17-13-9-3)52-66-58(64)47-36-26-25-33-44-56(62(51-39-50-61(5)6)57(63)46-35-24-21-27-38-49-60)45-34-28-37-48-59(65)67-53-55(41-30-18-14-10-4)43-32-23-20-16-12-8-2/h54-56H,7-53H2,1-6H3
InChIKeyJEOLCLFDWXZEHX-UHFFFAOYSA-N
XLogP17.50
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds53
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.58
LogP ≤ 517.50
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-hexyldecyl) 7-[3-(dimethylamino)propyl-(8-fluorooctanoyl)amino]tetradecanedioate?
The IUPAC name of bis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(8-fluorooctanoyl)amino]tetradecanedioate (CID 156530389) is bis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(8-fluorooctanoyl)amino]tetradecanedioate.
What is the SMILES notation for bis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(8-fluorooctanoyl)amino]tetradecanedioate?
The canonical SMILES for bis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(8-fluorooctanoyl)amino]tetradecanedioate is CCCCCCCCC(CCCCCC)COC(=O)CCCCCCC(CCCCCC(=O)OCC(CCCCCC)CCCCCCCC)N(CCCN(C)C)C(=O)CCCCCCCF.
What is the InChIKey of bis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(8-fluorooctanoyl)amino]tetradecanedioate?
The InChIKey is JEOLCLFDWXZEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H115FN2O5/c1-7-11-15-19-22-31-42-54(40-29-17-13-9-3)52-66-58(64)47-36-26-25-33-44-56(62(51-39-50-61(5)6)57(63)46-35-24-21-27-38-49-60)45-34-28-37-48-59(65)67-53-55(41-30-18-14-10-4)43-32-23-20-16-12-8-2/h54-56H,7-53H2,1-6H3.
What are the key properties of bis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(8-fluorooctanoyl)amino]tetradecanedioate?
bis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(8-fluorooctanoyl)amino]tetradecanedioate has a molecular weight of 951.58 g/mol, XLogP of 17.50, 53 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(8-fluorooctanoyl)amino]tetradecanedioate is sourced from PubChem (CID 156530389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).