1-S,17-S-bis[(Z)-dec-3-en-2-yl] 9-[4-(dimethylamino)butyl]heptadecanebis(thioate);bis[(Z)-5,5-difluorodec-3-en-2-yl] 9-[4-(dimethylamino)butyl]heptadecanedioate;bis[(Z)-4,4-difluoroundec-2-enyl] 9-[4-(dimethylamino)butyl]heptadecanedioate;1-S,17-S-bis[(Z)-undec-2-enyl] 9-[4-(dimethylamino)butyl]heptadecanebis(thioate);bis[(Z)-undec-2-enyl] 9-[4-(dimethylamino)butyl]heptadecanedioate

C221H409F8N5O16S4 — CID 165071594

IUPAC1-S,17-S-bis[(Z)-dec-3-en-2-yl] 9-[4-(dimethylamino)butyl]heptadecanebis(thioate);bis[(Z)-5,5-difluorodec-3-en-2-yl] 9-[4-(dimethylamino)butyl]heptadecanedioate;bis[(Z)-4,4-difluoroundec-2-enyl] 9-[4-(dimethylamino)butyl]heptadecanedioate;1-S,17-S-bis[(Z)-undec-2-enyl] 9-[4-(dimethylamino)butyl]heptadecanebis(thioate);bis[(Z)-undec-2-enyl] 9-[4-(dimethylamino)butyl]heptadecanedioate
SMILESCCCCCC(F)(F)/C=C\C(C)OC(=O)CCCCCCCC(CCCCCCCC(=O)OC(C)/C=C\C(F)(F)CCCCC)CCCCN(C)C.CCCCCC/C=C\C(C)SC(=O)CCCCCCCC(CCCCCCCC(=O)SC(C)/C=C\CCCCCC)CCCCN(C)C.CCCCCCCC(F)(F)/C=C\COC(=O)CCCCCCCC(CCCCCCCC(=O)OC/C=C\C(F)(F)CCCCCCC)CCCCN(C)C.CCCCCCCC/C=C\COC(=O)CCCCCCCC(CCCCCCCC(=O)OC/C=C\CCCCCCCC)CCCCN(C)C.CCCCCCCC/C=C\CSC(=O)CCCCCCCC(CCCCCCCC(=O)SC/C=C\CCCCCCCC)CCCCN(C)C
InChIInChI=1S/C45H81F4NO4.C45H85NO4.C45H85NO2S2.C43H77F4NO4.C43H81NO2S2/c1-5-7-9-17-24-34-44(46,47)36-27-39-53-42(51)32-21-15-11-13-19-29-41(31-23-26-38-50(3)4)30-20-14-12-16-22-33-43(52)54-40-28-37-45(48,49)35-25-18-10-8-6-2;2*1-5-7-9-11-13-15-17-25-33-41-49-44(47)38-29-23-19-21-27-35-43(37-31-32-40-46(3)4)36-28-22-20-24-30-39-45(48)50-42-34-26-18-16-14-12-10-8-6-2;1-7-9-22-32-42(44,45)34-30-37(3)51-40(49)28-19-15-11-13-17-25-39(27-21-24-36-48(5)6)26-18-14-12-16-20-29-41(50)52-38(4)31-35-43(46,47)33-23-10-8-2;1-7-9-11-13-17-23-31-39(3)47-42(45)36-27-21-15-19-25-33-41(35-29-30-38-44(5)6)34-26-20-16-22-28-37-43(46)48-40(4)32-24-18-14-12-10-8-2/h27-28,36-37,41H,5-26,29-35,38-40H2,1-4H3;2*25-26,33-34,43H,5-24,27-32,35-42H2,1-4H3;30-31,34-35,37-39H,7-29,32-33,36H2,1-6H3;23-24,31-32,39-41H,7-22,25-30,33-38H2,1-6H3/b36-27-,37-28-;2*33-25-,34-26-;34-30-,35-31-;31-23-,32-24-
InChIKeySVXXASUOQWVOKE-DCSFMIBJSA-N
MW3672.97 g/mol
LogP69.76
Rot. Bonds187

About 1-S,17-S-bis[(Z)-dec-3-en-2-yl] 9-[4-(dimethylamino)butyl]heptadecanebis(thioate);bis[(Z)-5,5-difluorodec-3-en-2-yl] 9-[4-(dimethylamino)butyl]heptadecanedioate;bis[(Z)-4,4-difluoroundec-2-enyl] 9-[4-(dimethylamino)butyl]heptadecanedioate;1-S,17-S-bis[(Z)-undec-2-enyl] 9-[4-(dimethylamino)butyl]heptadecanebis(thioate);bis[(Z)-undec-2-enyl] 9-[4-(dimethylamino)butyl]heptadecanedioate

1-S,17-S-bis[(Z)-dec-3-en-2-yl] 9-[4-(dimethylamino)butyl]heptadecanebis(thioate);bis[(Z)-5,5-difluorodec-3-en-2-yl] 9-[4-(dimethylamino)butyl]heptadecanedioate;bis[(Z)-4,4-difluoroundec-2-enyl] 9-[4-(dimethylamino)butyl]heptadecanedioate;1-S,17-S-bis[(Z)-undec-2-enyl] 9-[4-(dimethylamino)butyl]heptadecanebis(thioate);bis[(Z)-undec-2-enyl] 9-[4-(dimethylamino)butyl]heptadecanedioate (PubChem CID 165071594) has the molecular formula C221H409F8N5O16S4 and a molecular weight of 3672.97 g/mol. Its IUPAC name is 1-S,17-S-bis[(Z)-dec-3-en-2-yl] 9-[4-(dimethylamino)butyl]heptadecanebis(thioate);bis[(Z)-5,5-difluorodec-3-en-2-yl] 9-[4-(dimethylamino)butyl]heptadecanedioate;bis[(Z)-4,4-difluoroundec-2-enyl] 9-[4-(dimethylamino)butyl]heptadecanedioate;1-S,17-S-bis[(Z)-undec-2-enyl] 9-[4-(dimethylamino)butyl]heptadecanebis(thioate);bis[(Z)-undec-2-enyl] 9-[4-(dimethylamino)butyl]heptadecanedioate.

Molecular Properties

Compound Name1-S,17-S-bis[(Z)-dec-3-en-2-yl] 9-[4-(dimethylamino)butyl]heptadecanebis(thioate);bis[(Z)-5,5-difluorodec-3-en-2-yl] 9-[4-(dimethylamino)butyl]heptadecanedioate;bis[(Z)-4,4-difluoroundec-2-enyl] 9-[4-(dimethylamino)butyl]heptadecanedioate;1-S,17-S-bis[(Z)-undec-2-enyl] 9-[4-(dimethylamino)butyl]heptadecanebis(thioate);bis[(Z)-undec-2-enyl] 9-[4-(dimethylamino)butyl]heptadecanedioate
PubChem CID165071594
Molecular FormulaC221H409F8N5O16S4
Molecular Weight3672.97 g/mol
Exact Mass3670.01
IUPAC Name1-S,17-S-bis[(Z)-dec-3-en-2-yl] 9-[4-(dimethylamino)butyl]heptadecanebis(thioate);bis[(Z)-5,5-difluorodec-3-en-2-yl] 9-[4-(dimethylamino)butyl]heptadecanedioate;bis[(Z)-4,4-difluoroundec-2-enyl] 9-[4-(dimethylamino)butyl]heptadecanedioate;1-S,17-S-bis[(Z)-undec-2-enyl] 9-[4-(dimethylamino)butyl]heptadecanebis(thioate);bis[(Z)-undec-2-enyl] 9-[4-(dimethylamino)butyl]heptadecanedioate
SMILESCCCCCC(F)(F)/C=C\C(C)OC(=O)CCCCCCCC(CCCCCCCC(=O)OC(C)/C=C\C(F)(F)CCCCC)CCCCN(C)C.CCCCCC/C=C\C(C)SC(=O)CCCCCCCC(CCCCCCCC(=O)SC(C)/C=C\CCCCCC)CCCCN(C)C.CCCCCCCC(F)(F)/C=C\COC(=O)CCCCCCCC(CCCCCCCC(=O)OC/C=C\C(F)(F)CCCCCCC)CCCCN(C)C.CCCCCCCC/C=C\COC(=O)CCCCCCCC(CCCCCCCC(=O)OC/C=C\CCCCCCCC)CCCCN(C)C.CCCCCCCC/C=C\CSC(=O)CCCCCCCC(CCCCCCCC(=O)SC/C=C\CCCCCCCC)CCCCN(C)C
InChIInChI=1S/C45H81F4NO4.C45H85NO4.C45H85NO2S2.C43H77F4NO4.C43H81NO2S2/c1-5-7-9-17-24-34-44(46,47)36-27-39-53-42(51)32-21-15-11-13-19-29-41(31-23-26-38-50(3)4)30-20-14-12-16-22-33-43(52)54-40-28-37-45(48,49)35-25-18-10-8-6-2;2*1-5-7-9-11-13-15-17-25-33-41-49-44(47)38-29-23-19-21-27-35-43(37-31-32-40-46(3)4)36-28-22-20-24-30-39-45(48)50-42-34-26-18-16-14-12-10-8-6-2;1-7-9-22-32-42(44,45)34-30-37(3)51-40(49)28-19-15-11-13-17-25-39(27-21-24-36-48(5)6)26-18-14-12-16-20-29-41(50)52-38(4)31-35-43(46,47)33-23-10-8-2;1-7-9-11-13-17-23-31-39(3)47-42(45)36-27-21-15-19-25-33-41(35-29-30-38-44(5)6)34-26-20-16-22-28-37-43(46)48-40(4)32-24-18-14-12-10-8-2/h27-28,36-37,41H,5-26,29-35,38-40H2,1-4H3;2*25-26,33-34,43H,5-24,27-32,35-42H2,1-4H3;30-31,34-35,37-39H,7-29,32-33,36H2,1-6H3;23-24,31-32,39-41H,7-22,25-30,33-38H2,1-6H3/b36-27-,37-28-;2*33-25-,34-26-;34-30-,35-31-;31-23-,32-24-
InChIKeySVXXASUOQWVOKE-DCSFMIBJSA-N
XLogP69.76
TPSA242.28 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds187
Heavy Atoms254
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003672.97
LogP ≤ 569.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 1-S,17-S-bis[(Z)-dec-3-en-2-yl] 9-[4-(dimethylamino)butyl]heptadecanebis(thioate);bis[(Z)-5,5-difluorodec-3-en-2-yl] 9-[4-(dimethylamino)butyl]heptadecanedioate;bis[(Z)-4,4-difluoroundec-2-enyl] 9-[4-(dimethylamino)butyl]heptadecanedioate;1-S,17-S-bis[(Z)-undec-2-enyl] 9-[4-(dimethylamino)butyl]heptadecanebis(thioate);bis[(Z)-undec-2-enyl] 9-[4-(dimethylamino)butyl]heptadecanedioate with MolForge

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Related Compounds

bis[(Z)-5,5-difluorodec-3-en-2-yl] 9-[5-(dimethylamino)pentyl]heptadecanedioate
CID 167553141
bis[(Z)-dec-3-en-2-yl] 9-[5-(dimethylamino)pentyl]heptadecanedioate
CID 167553140
[(Z)-oct-2-enyl] 11-[2-(dimethylamino)ethyl]icosanoate
CID 167102599
[(Z)-tridec-2-enyl] 6-[2-(dimethylamino)ethyl]pentadecanoate
CID 167102584
bis[(Z)-non-2-enyl] 9-[3-[3-(dimethylamino)propoxy]-3-oxopropyl]heptadecanedioate
CID 58070013
[(Z)-non-2-enyl] 10-[4-(dimethylamino)butanoyloxy]nonadecanoate
CID 71815262
bis[(Z)-oct-2-enyl] 8-[4-(dimethylamino)butanoyloxy]pentadecanedioate
CID 58069916
bis[(Z)-non-3-enyl] 9-[5-(dimethylamino)pentyl]heptadecanedioate
CID 167577890
bis[(Z)-non-2-enyl] 9-[5-(dimethylamino)-2-oxopentyl]heptadecanedioate
CID 118654376
[(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate
CID 135130503
[(Z)-non-2-enyl] 7-[2-(dimethylamino)ethylsulfanylcarbonyl-(5-oxo-5-tridecan-7-yloxypentyl)amino]heptanoate
CID 164783096
1-O-[(Z)-dodec-3-enyl] 11-O-[(Z)-undec-2-enyl] 6-[4-(dimethylamino)butanoyloxy]undecanedioate
CID 58070074

Frequently Asked Questions

What is the IUPAC name of 1-S,17-S-bis[(Z)-dec-3-en-2-yl] 9-[4-(dimethylamino)butyl]heptadecanebis(thioate);bis[(Z)-5,5-difluorodec-3-en-2-yl] 9-[4-(dimethylamino)butyl]heptadecanedioate;bis[(Z)-4,4-difluoroundec-2-enyl] 9-[4-(dimethylamino)butyl]heptadecanedioate;1-S,17-S-bis[(Z)-undec-2-enyl] 9-[4-(dimethylamino)butyl]heptadecanebis(thioate);bis[(Z)-undec-2-enyl] 9-[4-(dimethylamino)butyl]heptadecanedioate?
The IUPAC name of 1-S,17-S-bis[(Z)-dec-3-en-2-yl] 9-[4-(dimethylamino)butyl]heptadecanebis(thioate);bis[(Z)-5,5-difluorodec-3-en-2-yl] 9-[4-(dimethylamino)butyl]heptadecanedioate;bis[(Z)-4,4-difluoroundec-2-enyl] 9-[4-(dimethylamino)butyl]heptadecanedioate;1-S,17-S-bis[(Z)-undec-2-enyl] 9-[4-(dimethylamino)butyl]heptadecanebis(thioate);bis[(Z)-undec-2-enyl] 9-[4-(dimethylamino)butyl]heptadecanedioate (CID 165071594) is 1-S,17-S-bis[(Z)-dec-3-en-2-yl] 9-[4-(dimethylamino)butyl]heptadecanebis(thioate);bis[(Z)-5,5-difluorodec-3-en-2-yl] 9-[4-(dimethylamino)butyl]heptadecanedioate;bis[(Z)-4,4-difluoroundec-2-enyl] 9-[4-(dimethylamino)butyl]heptadecanedioate;1-S,17-S-bis[(Z)-undec-2-enyl] 9-[4-(dimethylamino)butyl]heptadecanebis(thioate);bis[(Z)-undec-2-enyl] 9-[4-(dimethylamino)butyl]heptadecanedioate.
What is the SMILES notation for 1-S,17-S-bis[(Z)-dec-3-en-2-yl] 9-[4-(dimethylamino)butyl]heptadecanebis(thioate);bis[(Z)-5,5-difluorodec-3-en-2-yl] 9-[4-(dimethylamino)butyl]heptadecanedioate;bis[(Z)-4,4-difluoroundec-2-enyl] 9-[4-(dimethylamino)butyl]heptadecanedioate;1-S,17-S-bis[(Z)-undec-2-enyl] 9-[4-(dimethylamino)butyl]heptadecanebis(thioate);bis[(Z)-undec-2-enyl] 9-[4-(dimethylamino)butyl]heptadecanedioate?
The canonical SMILES for 1-S,17-S-bis[(Z)-dec-3-en-2-yl] 9-[4-(dimethylamino)butyl]heptadecanebis(thioate);bis[(Z)-5,5-difluorodec-3-en-2-yl] 9-[4-(dimethylamino)butyl]heptadecanedioate;bis[(Z)-4,4-difluoroundec-2-enyl] 9-[4-(dimethylamino)butyl]heptadecanedioate;1-S,17-S-bis[(Z)-undec-2-enyl] 9-[4-(dimethylamino)butyl]heptadecanebis(thioate);bis[(Z)-undec-2-enyl] 9-[4-(dimethylamino)butyl]heptadecanedioate is CCCCCC(F)(F)/C=C\C(C)OC(=O)CCCCCCCC(CCCCCCCC(=O)OC(C)/C=C\C(F)(F)CCCCC)CCCCN(C)C.CCCCCC/C=C\C(C)SC(=O)CCCCCCCC(CCCCCCCC(=O)SC(C)/C=C\CCCCCC)CCCCN(C)C.CCCCCCCC(F)(F)/C=C\COC(=O)CCCCCCCC(CCCCCCCC(=O)OC/C=C\C(F)(F)CCCCCCC)CCCCN(C)C.CCCCCCCC/C=C\COC(=O)CCCCCCCC(CCCCCCCC(=O)OC/C=C\CCCCCCCC)CCCCN(C)C.CCCCCCCC/C=C\CSC(=O)CCCCCCCC(CCCCCCCC(=O)SC/C=C\CCCCCCCC)CCCCN(C)C.
What is the InChIKey of 1-S,17-S-bis[(Z)-dec-3-en-2-yl] 9-[4-(dimethylamino)butyl]heptadecanebis(thioate);bis[(Z)-5,5-difluorodec-3-en-2-yl] 9-[4-(dimethylamino)butyl]heptadecanedioate;bis[(Z)-4,4-difluoroundec-2-enyl] 9-[4-(dimethylamino)butyl]heptadecanedioate;1-S,17-S-bis[(Z)-undec-2-enyl] 9-[4-(dimethylamino)butyl]heptadecanebis(thioate);bis[(Z)-undec-2-enyl] 9-[4-(dimethylamino)butyl]heptadecanedioate?
The InChIKey is SVXXASUOQWVOKE-DCSFMIBJSA-N. The full InChI is InChI=1S/C45H81F4NO4.C45H85NO4.C45H85NO2S2.C43H77F4NO4.C43H81NO2S2/c1-5-7-9-17-24-34-44(46,47)36-27-39-53-42(51)32-21-15-11-13-19-29-41(31-23-26-38-50(3)4)30-20-14-12-16-22-33-43(52)54-40-28-37-45(48,49)35-25-18-10-8-6-2;2*1-5-7-9-11-13-15-17-25-33-41-49-44(47)38-29-23-19-21-27-35-43(37-31-32-40-46(3)4)36-28-22-20-24-30-39-45(48)50-42-34-26-18-16-14-12-10-8-6-2;1-7-9-22-32-42(44,45)34-30-37(3)51-40(49)28-19-15-11-13-17-25-39(27-21-24-36-48(5)6)26-18-14-12-16-20-29-41(50)52-38(4)31-35-43(46,47)33-23-10-8-2;1-7-9-11-13-17-23-31-39(3)47-42(45)36-27-21-15-19-25-33-41(35-29-30-38-44(5)6)34-26-20-16-22-28-37-43(46)48-40(4)32-24-18-14-12-10-8-2/h27-28,36-37,41H,5-26,29-35,38-40H2,1-4H3;2*25-26,33-34,43H,5-24,27-32,35-42H2,1-4H3;30-31,34-35,37-39H,7-29,32-33,36H2,1-6H3;23-24,31-32,39-41H,7-22,25-30,33-38H2,1-6H3/b36-27-,37-28-;2*33-25-,34-26-;34-30-,35-31-;31-23-,32-24-.
What are the key properties of 1-S,17-S-bis[(Z)-dec-3-en-2-yl] 9-[4-(dimethylamino)butyl]heptadecanebis(thioate);bis[(Z)-5,5-difluorodec-3-en-2-yl] 9-[4-(dimethylamino)butyl]heptadecanedioate;bis[(Z)-4,4-difluoroundec-2-enyl] 9-[4-(dimethylamino)butyl]heptadecanedioate;1-S,17-S-bis[(Z)-undec-2-enyl] 9-[4-(dimethylamino)butyl]heptadecanebis(thioate);bis[(Z)-undec-2-enyl] 9-[4-(dimethylamino)butyl]heptadecanedioate?
1-S,17-S-bis[(Z)-dec-3-en-2-yl] 9-[4-(dimethylamino)butyl]heptadecanebis(thioate);bis[(Z)-5,5-difluorodec-3-en-2-yl] 9-[4-(dimethylamino)butyl]heptadecanedioate;bis[(Z)-4,4-difluoroundec-2-enyl] 9-[4-(dimethylamino)butyl]heptadecanedioate;1-S,17-S-bis[(Z)-undec-2-enyl] 9-[4-(dimethylamino)butyl]heptadecanebis(thioate);bis[(Z)-undec-2-enyl] 9-[4-(dimethylamino)butyl]heptadecanedioate has a molecular weight of 3672.97 g/mol, XLogP of 69.76, 187 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 1-S,17-S-bis[(Z)-dec-3-en-2-yl] 9-[4-(dimethylamino)butyl]heptadecanebis(thioate);bis[(Z)-5,5-difluorodec-3-en-2-yl] 9-[4-(dimethylamino)butyl]heptadecanedioate;bis[(Z)-4,4-difluoroundec-2-enyl] 9-[4-(dimethylamino)butyl]heptadecanedioate;1-S,17-S-bis[(Z)-undec-2-enyl] 9-[4-(dimethylamino)butyl]heptadecanebis(thioate);bis[(Z)-undec-2-enyl] 9-[4-(dimethylamino)butyl]heptadecanedioate is sourced from PubChem (CID 165071594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).