bis(1,1,1,2,2-pentafluorododecan-3-yl) 10-[3-(dimethylamino)propyl-octanoylamino]nonadecanedioate

C56H100F10N2O5 — CID 168943884

IUPACbis(1,1,1,2,2-pentafluorododecan-3-yl) 10-[3-(dimethylamino)propyl-octanoylamino]nonadecanedioate
SMILESCCCCCCCCCC(OC(=O)CCCCCCCCC(CCCCCCCCC(=O)OC(CCCCCCCCC)C(F)(F)C(F)(F)F)N(CCCN(C)C)C(=O)CCCCCCC)C(F)(F)C(F)(F)F
InChIInChI=1S/C56H100F10N2O5/c1-6-9-12-15-17-26-32-40-48(53(57,58)55(61,62)63)72-51(70)43-35-28-21-19-24-30-38-47(68(46-37-45-67(4)5)50(69)42-34-23-14-11-8-3)39-31-25-20-22-29-36-44-52(71)73-49(54(59,60)56(64,65)66)41-33-27-18-16-13-10-7-2/h47-49H,6-46H2,1-5H3
InChIKeyALZTXAPHQJDRHW-UHFFFAOYSA-N
MW1071.40 g/mol
LogP18.24
Rot. Bonds49

About bis(1,1,1,2,2-pentafluorododecan-3-yl) 10-[3-(dimethylamino)propyl-octanoylamino]nonadecanedioate

bis(1,1,1,2,2-pentafluorododecan-3-yl) 10-[3-(dimethylamino)propyl-octanoylamino]nonadecanedioate (PubChem CID 168943884) has the molecular formula C56H100F10N2O5 and a molecular weight of 1071.40 g/mol. Its IUPAC name is bis(1,1,1,2,2-pentafluorododecan-3-yl) 10-[3-(dimethylamino)propyl-octanoylamino]nonadecanedioate.

Molecular Properties

Compound Namebis(1,1,1,2,2-pentafluorododecan-3-yl) 10-[3-(dimethylamino)propyl-octanoylamino]nonadecanedioate
PubChem CID168943884
Molecular FormulaC56H100F10N2O5
Molecular Weight1071.40 g/mol
Exact Mass1070.75
IUPAC Namebis(1,1,1,2,2-pentafluorododecan-3-yl) 10-[3-(dimethylamino)propyl-octanoylamino]nonadecanedioate
SMILESCCCCCCCCCC(OC(=O)CCCCCCCCC(CCCCCCCCC(=O)OC(CCCCCCCCC)C(F)(F)C(F)(F)F)N(CCCN(C)C)C(=O)CCCCCCC)C(F)(F)C(F)(F)F
InChIInChI=1S/C56H100F10N2O5/c1-6-9-12-15-17-26-32-40-48(53(57,58)55(61,62)63)72-51(70)43-35-28-21-19-24-30-38-47(68(46-37-45-67(4)5)50(69)42-34-23-14-11-8-3)39-31-25-20-22-29-36-44-52(71)73-49(54(59,60)56(64,65)66)41-33-27-18-16-13-10-7-2/h47-49H,6-46H2,1-5H3
InChIKeyALZTXAPHQJDRHW-UHFFFAOYSA-N
XLogP18.24
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds49
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001071.40
LogP ≤ 518.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(1,1,1,2,2-pentafluorododecan-3-yl) 10-[3-(dimethylamino)propyl-octanoylamino]nonadecanedioate?
The IUPAC name of bis(1,1,1,2,2-pentafluorododecan-3-yl) 10-[3-(dimethylamino)propyl-octanoylamino]nonadecanedioate (CID 168943884) is bis(1,1,1,2,2-pentafluorododecan-3-yl) 10-[3-(dimethylamino)propyl-octanoylamino]nonadecanedioate.
What is the SMILES notation for bis(1,1,1,2,2-pentafluorododecan-3-yl) 10-[3-(dimethylamino)propyl-octanoylamino]nonadecanedioate?
The canonical SMILES for bis(1,1,1,2,2-pentafluorododecan-3-yl) 10-[3-(dimethylamino)propyl-octanoylamino]nonadecanedioate is CCCCCCCCCC(OC(=O)CCCCCCCCC(CCCCCCCCC(=O)OC(CCCCCCCCC)C(F)(F)C(F)(F)F)N(CCCN(C)C)C(=O)CCCCCCC)C(F)(F)C(F)(F)F.
What is the InChIKey of bis(1,1,1,2,2-pentafluorododecan-3-yl) 10-[3-(dimethylamino)propyl-octanoylamino]nonadecanedioate?
The InChIKey is ALZTXAPHQJDRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H100F10N2O5/c1-6-9-12-15-17-26-32-40-48(53(57,58)55(61,62)63)72-51(70)43-35-28-21-19-24-30-38-47(68(46-37-45-67(4)5)50(69)42-34-23-14-11-8-3)39-31-25-20-22-29-36-44-52(71)73-49(54(59,60)56(64,65)66)41-33-27-18-16-13-10-7-2/h47-49H,6-46H2,1-5H3.
What are the key properties of bis(1,1,1,2,2-pentafluorododecan-3-yl) 10-[3-(dimethylamino)propyl-octanoylamino]nonadecanedioate?
bis(1,1,1,2,2-pentafluorododecan-3-yl) 10-[3-(dimethylamino)propyl-octanoylamino]nonadecanedioate has a molecular weight of 1071.40 g/mol, XLogP of 18.24, 49 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,1,1,2,2-pentafluorododecan-3-yl) 10-[3-(dimethylamino)propyl-octanoylamino]nonadecanedioate is sourced from PubChem (CID 168943884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).