1-O-(2-hexyldecyl) 13-O-(2-hexyloctyl) 7-[4-(dimethylamino)butyl-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]tridecanedioate

C57H97F15N2O5 — CID 177078522

IUPAC1-O-(2-hexyldecyl) 13-O-(2-hexyloctyl) 7-[4-(dimethylamino)butyl-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]tridecanedioate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCC(CCCCCC(=O)OCC(CCCCCC)CCCCCC)N(CCCCN(C)C)C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C57H97F15N2O5/c1-7-11-15-19-20-26-36-46(35-25-18-14-10-4)44-79-49(76)40-30-22-28-38-47(37-27-21-29-39-48(75)78-43-45(33-23-16-12-8-2)34-24-17-13-9-3)74(42-32-31-41-73(5)6)50(77)51(58,59)52(60,61)53(62,63)54(64,65)55(66,67)56(68,69)57(70,71)72/h45-47H,7-44H2,1-6H3
InChIKeyPBVKOANCBVMSPZ-UHFFFAOYSA-N
MW1175.38 g/mol
LogP18.78
Rot. Bonds50

About 1-O-(2-hexyldecyl) 13-O-(2-hexyloctyl) 7-[4-(dimethylamino)butyl-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]tridecanedioate

1-O-(2-hexyldecyl) 13-O-(2-hexyloctyl) 7-[4-(dimethylamino)butyl-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]tridecanedioate (PubChem CID 177078522) has the molecular formula C57H97F15N2O5 and a molecular weight of 1175.38 g/mol. Its IUPAC name is 1-O-(2-hexyldecyl) 13-O-(2-hexyloctyl) 7-[4-(dimethylamino)butyl-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]tridecanedioate.

Molecular Properties

Compound Name1-O-(2-hexyldecyl) 13-O-(2-hexyloctyl) 7-[4-(dimethylamino)butyl-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]tridecanedioate
PubChem CID177078522
Molecular FormulaC57H97F15N2O5
Molecular Weight1175.38 g/mol
Exact Mass1174.72
IUPAC Name1-O-(2-hexyldecyl) 13-O-(2-hexyloctyl) 7-[4-(dimethylamino)butyl-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]tridecanedioate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCC(CCCCCC(=O)OCC(CCCCCC)CCCCCC)N(CCCCN(C)C)C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C57H97F15N2O5/c1-7-11-15-19-20-26-36-46(35-25-18-14-10-4)44-79-49(76)40-30-22-28-38-47(37-27-21-29-39-48(75)78-43-45(33-23-16-12-8-2)34-24-17-13-9-3)74(42-32-31-41-73(5)6)50(77)51(58,59)52(60,61)53(62,63)54(64,65)55(66,67)56(68,69)57(70,71)72/h45-47H,7-44H2,1-6H3
InChIKeyPBVKOANCBVMSPZ-UHFFFAOYSA-N
XLogP18.78
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds50
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001175.38
LogP ≤ 518.78
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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Related Compounds

1-O-(2-hexyldecyl) 13-O-(2-hexyloctyl) 7-[5-(dimethylamino)pentyl-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]tridecanedioate
CID 177078520
bis(2-hexyldecyl) 7-[decyl-[5-(dimethylamino)pentanoyl]amino]tridecanedioate
CID 154645635
bis(2-butyloctyl) 10-[5-(dimethylamino)pentanoyl-hexadecylamino]nonadecanedioate
CID 155097973
1-O-(2-hexyldecyl) 13-O-(2-octyldodecyl) 7-[3-(dimethylamino)propyl-(9-ethoxy-9-oxononanoyl)amino]tridecanedioate
CID 177273428
bis(2-butyloctyl) 10-[2-butyloctyl-[5-(dimethylamino)pentanoyl]amino]nonadecanedioate
CID 154645646
bis(2-butyloctyl) 10-[3-(dimethylamino)propyl-(2-ethylheptanoyl)amino]icosanedioate
CID 146431089
2-butyloctyl 10-[3-(dimethylamino)propyl-(2-ethylheptanoyl)amino]octadecanoate
CID 146431090
2-hexyldecyl 8-[3-(dimethylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octanoyl]amino]octadecanoate
CID 169107790
bis(2-butyloctyl) 10-[4-(dimethylamino)butyl-[3-(pentyldisulfanyl)propanoyl]amino]nonadecanedioate
CID 171658857
2-hexyldecyl 8-[2-(dimethylamino)ethyl-[8-(2-hexyldodecoxy)-8-oxooctyl]amino]octanoate
CID 167405001
2-octyldodecyl 6-[2-(dimethylamino)ethyl-[6-(2-octyldodecoxy)-6-oxohexyl]amino]hexanoate
CID 118602960
2-butyloctyl 8-[3-[8-(2-butyloctoxy)-8-oxooctoxy]-2-[4-(dimethylamino)butyl-nonanoylamino]propoxy]octanoate
CID 171658874

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-hexyldecyl) 13-O-(2-hexyloctyl) 7-[4-(dimethylamino)butyl-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]tridecanedioate?
The IUPAC name of 1-O-(2-hexyldecyl) 13-O-(2-hexyloctyl) 7-[4-(dimethylamino)butyl-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]tridecanedioate (CID 177078522) is 1-O-(2-hexyldecyl) 13-O-(2-hexyloctyl) 7-[4-(dimethylamino)butyl-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]tridecanedioate.
What is the SMILES notation for 1-O-(2-hexyldecyl) 13-O-(2-hexyloctyl) 7-[4-(dimethylamino)butyl-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]tridecanedioate?
The canonical SMILES for 1-O-(2-hexyldecyl) 13-O-(2-hexyloctyl) 7-[4-(dimethylamino)butyl-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]tridecanedioate is CCCCCCCCC(CCCCCC)COC(=O)CCCCCC(CCCCCC(=O)OCC(CCCCCC)CCCCCC)N(CCCCN(C)C)C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-O-(2-hexyldecyl) 13-O-(2-hexyloctyl) 7-[4-(dimethylamino)butyl-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]tridecanedioate?
The InChIKey is PBVKOANCBVMSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H97F15N2O5/c1-7-11-15-19-20-26-36-46(35-25-18-14-10-4)44-79-49(76)40-30-22-28-38-47(37-27-21-29-39-48(75)78-43-45(33-23-16-12-8-2)34-24-17-13-9-3)74(42-32-31-41-73(5)6)50(77)51(58,59)52(60,61)53(62,63)54(64,65)55(66,67)56(68,69)57(70,71)72/h45-47H,7-44H2,1-6H3.
What are the key properties of 1-O-(2-hexyldecyl) 13-O-(2-hexyloctyl) 7-[4-(dimethylamino)butyl-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]tridecanedioate?
1-O-(2-hexyldecyl) 13-O-(2-hexyloctyl) 7-[4-(dimethylamino)butyl-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]tridecanedioate has a molecular weight of 1175.38 g/mol, XLogP of 18.78, 50 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-hexyldecyl) 13-O-(2-hexyloctyl) 7-[4-(dimethylamino)butyl-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]tridecanedioate is sourced from PubChem (CID 177078522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).