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

C48H86F10N2O4 — CID 168943899

IUPACbis(1,1,1,2,2-pentafluorododecan-3-yl) 10-[3-(dimethylamino)propylamino]nonadecanedioate
SMILESCCCCCCCCCC(OC(=O)CCCCCCCCC(CCCCCCCCC(=O)OC(CCCCCCCCC)C(F)(F)C(F)(F)F)NCCCN(C)C)C(F)(F)C(F)(F)F
InChIInChI=1S/C48H86F10N2O4/c1-5-7-9-11-13-21-27-34-41(45(49,50)47(53,54)55)63-43(61)36-29-23-17-15-19-25-32-40(59-38-31-39-60(3)4)33-26-20-16-18-24-30-37-44(62)64-42(46(51,52)48(56,57)58)35-28-22-14-12-10-8-6-2/h40-42,59H,5-39H2,1-4H3
InChIKeyYPUVTUDVEJFZSQ-UHFFFAOYSA-N
MW945.21 g/mol
LogP15.64
Rot. Bonds43

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

bis(1,1,1,2,2-pentafluorododecan-3-yl) 10-[3-(dimethylamino)propylamino]nonadecanedioate (PubChem CID 168943899) has the molecular formula C48H86F10N2O4 and a molecular weight of 945.21 g/mol. Its IUPAC name is bis(1,1,1,2,2-pentafluorododecan-3-yl) 10-[3-(dimethylamino)propylamino]nonadecanedioate.

Molecular Properties

Compound Namebis(1,1,1,2,2-pentafluorododecan-3-yl) 10-[3-(dimethylamino)propylamino]nonadecanedioate
PubChem CID168943899
Molecular FormulaC48H86F10N2O4
Molecular Weight945.21 g/mol
Exact Mass944.64
IUPAC Namebis(1,1,1,2,2-pentafluorododecan-3-yl) 10-[3-(dimethylamino)propylamino]nonadecanedioate
SMILESCCCCCCCCCC(OC(=O)CCCCCCCCC(CCCCCCCCC(=O)OC(CCCCCCCCC)C(F)(F)C(F)(F)F)NCCCN(C)C)C(F)(F)C(F)(F)F
InChIInChI=1S/C48H86F10N2O4/c1-5-7-9-11-13-21-27-34-41(45(49,50)47(53,54)55)63-43(61)36-29-23-17-15-19-25-32-40(59-38-31-39-60(3)4)33-26-20-16-18-24-30-37-44(62)64-42(46(51,52)48(56,57)58)35-28-22-14-12-10-8-6-2/h40-42,59H,5-39H2,1-4H3
InChIKeyYPUVTUDVEJFZSQ-UHFFFAOYSA-N
XLogP15.64
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds43
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500945.21
LogP ≤ 515.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze bis(1,1,1,2,2-pentafluorododecan-3-yl) 10-[3-(dimethylamino)propylamino]nonadecanedioate with MolForge

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Launch Full Analysis

Related Compounds

Heptadecan-9-yl 8-((8-(nonyloxy)-8-oxooctyl)(4,4,4-trifluorobutyl)amino)octanoate
CID 126717598
Nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(6,6,6-trifluorohexyl)amino]octanoate
CID 155451946
Hexyl 8-[(8-oxo-8-tetradecan-7-yloxyoctyl)-(4,4,4-trifluorobutyl)amino]octanoate
CID 155719881
Nonyl 8-[4,4-difluorohexyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 167036922
Octyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4,4,4-trifluorobutyl)amino]octanoate
CID 167389163
Pentyl 8-[(8-oxo-8-tetradecan-7-yloxyoctyl)-(4,4,4-trifluorobutyl)amino]octanoate
CID 167418890
Bis(1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-hexacosafluoroheptadecan-9-yl) 7-[3-(dimethylamino)propylamino]tridecanedioate
CID 168943878
Bis(1,1,1,2,2-pentafluorododecan-3-yl) 10-[3-(dimethylamino)propyl-octanoylamino]nonadecanedioate
CID 168943884
Bis(1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-hexacosafluoroheptadecan-9-yl) 7-[3-(dimethylamino)propyl-octanoylamino]tridecanedioate
CID 168943890
Heptadecan-9-yl 2-fluoro-9-(methylamino)octadecanoate
CID 169107533
Nonyl 8-[4,4-difluoropentyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 170227678
3-Butylheptyl 8-[3-aminopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;2,2,2-trifluoroacetic acid
CID 175996987

Frequently Asked Questions

What is the IUPAC name of bis(1,1,1,2,2-pentafluorododecan-3-yl) 10-[3-(dimethylamino)propylamino]nonadecanedioate?
The IUPAC name of bis(1,1,1,2,2-pentafluorododecan-3-yl) 10-[3-(dimethylamino)propylamino]nonadecanedioate (CID 168943899) is bis(1,1,1,2,2-pentafluorododecan-3-yl) 10-[3-(dimethylamino)propylamino]nonadecanedioate.
What is the SMILES notation for bis(1,1,1,2,2-pentafluorododecan-3-yl) 10-[3-(dimethylamino)propylamino]nonadecanedioate?
The canonical SMILES for bis(1,1,1,2,2-pentafluorododecan-3-yl) 10-[3-(dimethylamino)propylamino]nonadecanedioate is CCCCCCCCCC(OC(=O)CCCCCCCCC(CCCCCCCCC(=O)OC(CCCCCCCCC)C(F)(F)C(F)(F)F)NCCCN(C)C)C(F)(F)C(F)(F)F.
What is the InChIKey of bis(1,1,1,2,2-pentafluorododecan-3-yl) 10-[3-(dimethylamino)propylamino]nonadecanedioate?
The InChIKey is YPUVTUDVEJFZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H86F10N2O4/c1-5-7-9-11-13-21-27-34-41(45(49,50)47(53,54)55)63-43(61)36-29-23-17-15-19-25-32-40(59-38-31-39-60(3)4)33-26-20-16-18-24-30-37-44(62)64-42(46(51,52)48(56,57)58)35-28-22-14-12-10-8-6-2/h40-42,59H,5-39H2,1-4H3.
What are the key properties of bis(1,1,1,2,2-pentafluorododecan-3-yl) 10-[3-(dimethylamino)propylamino]nonadecanedioate?
bis(1,1,1,2,2-pentafluorododecan-3-yl) 10-[3-(dimethylamino)propylamino]nonadecanedioate has a molecular weight of 945.21 g/mol, XLogP of 15.64, 43 rotatable bonds, 1 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)propylamino]nonadecanedioate is sourced from PubChem (CID 168943899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).