bis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(3,3,3-trifluoropropanoyl)amino]tridecanedioate

C53H101F3N2O5 — CID 168943885

IUPACbis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(3,3,3-trifluoropropanoyl)amino]tridecanedioate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCC(CCCCCC(=O)OCC(CCCCCC)CCCCCCCC)N(CCCN(C)C)C(=O)CC(F)(F)F
InChIInChI=1S/C53H101F3N2O5/c1-7-11-15-19-21-27-36-47(34-25-17-13-9-3)45-62-51(60)40-31-23-29-38-49(58(43-33-42-57(5)6)50(59)44-53(54,55)56)39-30-24-32-41-52(61)63-46-48(35-26-18-14-10-4)37-28-22-20-16-12-8-2/h47-49H,7-46H2,1-6H3
InChIKeyBOIZXFYGWALCJG-UHFFFAOYSA-N
MW903.39 g/mol
LogP15.75
Rot. Bonds46

About bis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(3,3,3-trifluoropropanoyl)amino]tridecanedioate

bis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(3,3,3-trifluoropropanoyl)amino]tridecanedioate (PubChem CID 168943885) has the molecular formula C53H101F3N2O5 and a molecular weight of 903.39 g/mol. Its IUPAC name is bis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(3,3,3-trifluoropropanoyl)amino]tridecanedioate.

Molecular Properties

Compound Namebis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(3,3,3-trifluoropropanoyl)amino]tridecanedioate
PubChem CID168943885
Molecular FormulaC53H101F3N2O5
Molecular Weight903.39 g/mol
Exact Mass902.77
IUPAC Namebis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(3,3,3-trifluoropropanoyl)amino]tridecanedioate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCC(CCCCCC(=O)OCC(CCCCCC)CCCCCCCC)N(CCCN(C)C)C(=O)CC(F)(F)F
InChIInChI=1S/C53H101F3N2O5/c1-7-11-15-19-21-27-36-47(34-25-17-13-9-3)45-62-51(60)40-31-23-29-38-49(58(43-33-42-57(5)6)50(59)44-53(54,55)56)39-30-24-32-41-52(61)63-46-48(35-26-18-14-10-4)37-28-22-20-16-12-8-2/h47-49H,7-46H2,1-6H3
InChIKeyBOIZXFYGWALCJG-UHFFFAOYSA-N
XLogP15.75
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds46
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.39
LogP ≤ 515.75
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-(3,3,3-trifluoropropanoyl)amino]tridecanedioate?
The IUPAC name of bis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(3,3,3-trifluoropropanoyl)amino]tridecanedioate (CID 168943885) is bis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(3,3,3-trifluoropropanoyl)amino]tridecanedioate.
What is the SMILES notation for bis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(3,3,3-trifluoropropanoyl)amino]tridecanedioate?
The canonical SMILES for bis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(3,3,3-trifluoropropanoyl)amino]tridecanedioate is CCCCCCCCC(CCCCCC)COC(=O)CCCCCC(CCCCCC(=O)OCC(CCCCCC)CCCCCCCC)N(CCCN(C)C)C(=O)CC(F)(F)F.
What is the InChIKey of bis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(3,3,3-trifluoropropanoyl)amino]tridecanedioate?
The InChIKey is BOIZXFYGWALCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H101F3N2O5/c1-7-11-15-19-21-27-36-47(34-25-17-13-9-3)45-62-51(60)40-31-23-29-38-49(58(43-33-42-57(5)6)50(59)44-53(54,55)56)39-30-24-32-41-52(61)63-46-48(35-26-18-14-10-4)37-28-22-20-16-12-8-2/h47-49H,7-46H2,1-6H3.
What are the key properties of bis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(3,3,3-trifluoropropanoyl)amino]tridecanedioate?
bis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(3,3,3-trifluoropropanoyl)amino]tridecanedioate has a molecular weight of 903.39 g/mol, XLogP of 15.75, 46 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-(3,3,3-trifluoropropanoyl)amino]tridecanedioate is sourced from PubChem (CID 168943885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).