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

C58H113FN2O5 — CID 166530677

IUPACbis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(8-fluorooctanoyl)amino]tridecanedioate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCC(CCCCCC(=O)OCC(CCCCCC)CCCCCCCC)N(CCCN(C)C)C(=O)CCCCCCCF
InChIInChI=1S/C58H113FN2O5/c1-7-11-15-19-22-30-41-53(39-28-17-13-9-3)51-65-57(63)46-35-26-32-43-55(61(50-38-49-60(5)6)56(62)45-34-24-21-25-37-48-59)44-33-27-36-47-58(64)66-52-54(40-29-18-14-10-4)42-31-23-20-16-12-8-2/h53-55H,7-52H2,1-6H3
InChIKeyBCWJNIFFDGQXCY-UHFFFAOYSA-N
MW937.55 g/mol
LogP17.11
Rot. Bonds52

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

bis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(8-fluorooctanoyl)amino]tridecanedioate (PubChem CID 166530677) has the molecular formula C58H113FN2O5 and a molecular weight of 937.55 g/mol. Its IUPAC name is bis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(8-fluorooctanoyl)amino]tridecanedioate.

Molecular Properties

Compound Namebis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(8-fluorooctanoyl)amino]tridecanedioate
PubChem CID166530677
Molecular FormulaC58H113FN2O5
Molecular Weight937.55 g/mol
Exact Mass936.86
IUPAC Namebis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(8-fluorooctanoyl)amino]tridecanedioate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCC(CCCCCC(=O)OCC(CCCCCC)CCCCCCCC)N(CCCN(C)C)C(=O)CCCCCCCF
InChIInChI=1S/C58H113FN2O5/c1-7-11-15-19-22-30-41-53(39-28-17-13-9-3)51-65-57(63)46-35-26-32-43-55(61(50-38-49-60(5)6)56(62)45-34-24-21-25-37-48-59)44-33-27-36-47-58(64)66-52-54(40-29-18-14-10-4)42-31-23-20-16-12-8-2/h53-55H,7-52H2,1-6H3
InChIKeyBCWJNIFFDGQXCY-UHFFFAOYSA-N
XLogP17.11
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds52
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 bis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(8-fluorooctanoyl)amino]tridecanedioate?
The IUPAC name of bis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(8-fluorooctanoyl)amino]tridecanedioate (CID 166530677) is bis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(8-fluorooctanoyl)amino]tridecanedioate.
What is the SMILES notation for bis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(8-fluorooctanoyl)amino]tridecanedioate?
The canonical SMILES for bis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(8-fluorooctanoyl)amino]tridecanedioate is CCCCCCCCC(CCCCCC)COC(=O)CCCCCC(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]tridecanedioate?
The InChIKey is BCWJNIFFDGQXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H113FN2O5/c1-7-11-15-19-22-30-41-53(39-28-17-13-9-3)51-65-57(63)46-35-26-32-43-55(61(50-38-49-60(5)6)56(62)45-34-24-21-25-37-48-59)44-33-27-36-47-58(64)66-52-54(40-29-18-14-10-4)42-31-23-20-16-12-8-2/h53-55H,7-52H2,1-6H3.
What are the key properties of bis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(8-fluorooctanoyl)amino]tridecanedioate?
bis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(8-fluorooctanoyl)amino]tridecanedioate has a molecular weight of 937.55 g/mol, XLogP of 17.11, 52 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]tridecanedioate is sourced from PubChem (CID 166530677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).