[(Z)-non-2-enyl] 6-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-hexadecan-8-yloxy-4-oxobutyl)amino]hexanoate;[(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]octanoate;[(Z)-non-2-enyl] 6-[2-(dimethylamino)ethylsulfanylcarbonyl-(5-oxo-5-pentadecan-8-yloxypentyl)amino]hexanoate;[(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-oxo-4-tridecan-7-yloxybutyl)amino]octanoate

C160H304N8O20S4 — CID 161048224

IUPAC[(Z)-non-2-enyl] 6-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-hexadecan-8-yloxy-4-oxobutyl)amino]hexanoate;[(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]octanoate;[(Z)-non-2-enyl] 6-[2-(dimethylamino)ethylsulfanylcarbonyl-(5-oxo-5-pentadecan-8-yloxypentyl)amino]hexanoate;[(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-oxo-4-tridecan-7-yloxybutyl)amino]octanoate
SMILESCCCCCC/C=C\COC(=O)CCCCCCCN(CCCC(=O)OC(CCCCCC)CCCCCC)C(=O)SCCN(C)C.CCCCCC/C=C\COC(=O)CCCCCCCN(CCCC(=O)OC(CCCCCCC)CCCCCCC)C(=O)SCCN(C)C.CCCCCC/C=C\COC(=O)CCCCCN(CCCC(=O)OC(CCCCCCC)CCCCCCCC)C(=O)SCCN(C)C.CCCCCC/C=C\COC(=O)CCCCCN(CCCCC(=O)OC(CCCCCCC)CCCCCCC)C(=O)SCCN(C)C
InChIInChI=1S/C41H78N2O5S.2C40H76N2O5S.C39H74N2O5S/c1-6-9-12-15-16-22-27-36-47-39(44)31-25-20-17-21-26-33-43(41(46)49-37-35-42(4)5)34-28-32-40(45)48-38(29-23-18-13-10-7-2)30-24-19-14-11-8-3;1-6-9-12-15-16-19-27-35-46-38(43)30-23-20-25-32-42(40(45)48-36-34-41(4)5)33-26-24-31-39(44)47-37(28-21-17-13-10-7-2)29-22-18-14-11-8-3;1-6-9-12-15-17-20-26-35-46-38(43)30-24-21-25-32-42(40(45)48-36-34-41(4)5)33-27-31-39(44)47-37(28-22-18-14-11-8-3)29-23-19-16-13-10-7-2;1-6-9-12-15-16-20-25-34-45-37(42)29-23-18-17-19-24-31-41(39(44)47-35-33-40(4)5)32-26-30-38(43)46-36(27-21-13-10-7-2)28-22-14-11-8-3/h22,27,38H,6-21,23-26,28-37H2,1-5H3;19,27,37H,6-18,20-26,28-36H2,1-5H3;20,26,37H,6-19,21-25,27-36H2,1-5H3;20,25,36H,6-19,21-24,26-35H2,1-5H3/b27-22-;27-19-;26-20-;25-20-
InChIKeyUBTZWAUBNJQSTO-VSPCEWEESA-N
MW2788.50 g/mol
LogP44.55
Rot. Bonds136

About [(Z)-non-2-enyl] 6-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-hexadecan-8-yloxy-4-oxobutyl)amino]hexanoate;[(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]octanoate;[(Z)-non-2-enyl] 6-[2-(dimethylamino)ethylsulfanylcarbonyl-(5-oxo-5-pentadecan-8-yloxypentyl)amino]hexanoate;[(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-oxo-4-tridecan-7-yloxybutyl)amino]octanoate

[(Z)-non-2-enyl] 6-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-hexadecan-8-yloxy-4-oxobutyl)amino]hexanoate;[(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]octanoate;[(Z)-non-2-enyl] 6-[2-(dimethylamino)ethylsulfanylcarbonyl-(5-oxo-5-pentadecan-8-yloxypentyl)amino]hexanoate;[(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-oxo-4-tridecan-7-yloxybutyl)amino]octanoate (PubChem CID 161048224) has the molecular formula C160H304N8O20S4 and a molecular weight of 2788.50 g/mol. Its IUPAC name is [(Z)-non-2-enyl] 6-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-hexadecan-8-yloxy-4-oxobutyl)amino]hexanoate;[(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]octanoate;[(Z)-non-2-enyl] 6-[2-(dimethylamino)ethylsulfanylcarbonyl-(5-oxo-5-pentadecan-8-yloxypentyl)amino]hexanoate;[(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-oxo-4-tridecan-7-yloxybutyl)amino]octanoate.

Molecular Properties

Compound Name[(Z)-non-2-enyl] 6-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-hexadecan-8-yloxy-4-oxobutyl)amino]hexanoate;[(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]octanoate;[(Z)-non-2-enyl] 6-[2-(dimethylamino)ethylsulfanylcarbonyl-(5-oxo-5-pentadecan-8-yloxypentyl)amino]hexanoate;[(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-oxo-4-tridecan-7-yloxybutyl)amino]octanoate
PubChem CID161048224
Molecular FormulaC160H304N8O20S4
Molecular Weight2788.50 g/mol
Exact Mass2786.19
IUPAC Name[(Z)-non-2-enyl] 6-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-hexadecan-8-yloxy-4-oxobutyl)amino]hexanoate;[(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]octanoate;[(Z)-non-2-enyl] 6-[2-(dimethylamino)ethylsulfanylcarbonyl-(5-oxo-5-pentadecan-8-yloxypentyl)amino]hexanoate;[(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-oxo-4-tridecan-7-yloxybutyl)amino]octanoate
SMILESCCCCCC/C=C\COC(=O)CCCCCCCN(CCCC(=O)OC(CCCCCC)CCCCCC)C(=O)SCCN(C)C.CCCCCC/C=C\COC(=O)CCCCCCCN(CCCC(=O)OC(CCCCCCC)CCCCCCC)C(=O)SCCN(C)C.CCCCCC/C=C\COC(=O)CCCCCN(CCCC(=O)OC(CCCCCCC)CCCCCCCC)C(=O)SCCN(C)C.CCCCCC/C=C\COC(=O)CCCCCN(CCCCC(=O)OC(CCCCCCC)CCCCCCC)C(=O)SCCN(C)C
InChIInChI=1S/C41H78N2O5S.2C40H76N2O5S.C39H74N2O5S/c1-6-9-12-15-16-22-27-36-47-39(44)31-25-20-17-21-26-33-43(41(46)49-37-35-42(4)5)34-28-32-40(45)48-38(29-23-18-13-10-7-2)30-24-19-14-11-8-3;1-6-9-12-15-16-19-27-35-46-38(43)30-23-20-25-32-42(40(45)48-36-34-41(4)5)33-26-24-31-39(44)47-37(28-21-17-13-10-7-2)29-22-18-14-11-8-3;1-6-9-12-15-17-20-26-35-46-38(43)30-24-21-25-32-42(40(45)48-36-34-41(4)5)33-27-31-39(44)47-37(28-22-18-14-11-8-3)29-23-19-16-13-10-7-2;1-6-9-12-15-16-20-25-34-45-37(42)29-23-18-17-19-24-31-41(39(44)47-35-33-40(4)5)32-26-30-38(43)46-36(27-21-13-10-7-2)28-22-14-11-8-3/h22,27,38H,6-21,23-26,28-37H2,1-5H3;19,27,37H,6-18,20-26,28-36H2,1-5H3;20,26,37H,6-19,21-25,27-36H2,1-5H3;20,25,36H,6-19,21-24,26-35H2,1-5H3/b27-22-;27-19-;26-20-;25-20-
InChIKeyUBTZWAUBNJQSTO-VSPCEWEESA-N
XLogP44.55
TPSA304.60 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds136
Heavy Atoms192
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002788.50
LogP ≤ 544.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

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 [(Z)-non-2-enyl] 6-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-hexadecan-8-yloxy-4-oxobutyl)amino]hexanoate;[(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]octanoate;[(Z)-non-2-enyl] 6-[2-(dimethylamino)ethylsulfanylcarbonyl-(5-oxo-5-pentadecan-8-yloxypentyl)amino]hexanoate;[(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-oxo-4-tridecan-7-yloxybutyl)amino]octanoate with MolForge

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Launch Full Analysis

Related Compounds

[(Z)-non-2-enyl] 7-[2-(dimethylamino)ethylsulfanylcarbonyl-(5-oxo-5-tridecan-7-yloxypentyl)amino]heptanoate
CID 164783096
[(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate
CID 135130503
[(Z)-non-2-enyl] 6-[2-aminoethylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]hexanoate;[(Z)-non-2-enyl] 6-[2-(dimethylamino)ethylsulfanylcarbonyl-(3-oxo-3-pentadecan-8-yloxypropyl)amino]hexanoate;[(Z)-non-2-enyl] 4-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-oxo-4-tridecan-7-yloxybutyl)amino]butanoate
CID 159442835
[(Z)-non-2-enyl] 6-[3-(diethylamino)propylsulfanylcarbonyl-(4-hexadecan-8-yloxy-4-oxobutyl)amino]hexanoate;[(Z)-non-2-enyl] 4-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-heptadecan-9-yloxy-4-oxobutyl)amino]butanoate;[(Z)-non-2-enyl] 4-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-oxo-4-tridecan-7-yloxybutyl)amino]butanoate
CID 163941779
[(Z)-non-2-enyl] 4-[2-(dimethylamino)ethylsulfanylcarbonyl-(2-oxo-2-pentadecan-8-yloxyethyl)amino]butanoate
CID 135130522
[(Z)-non-2-enyl] 4-[3-(diethylamino)propylsulfanylcarbonyl-(4-heptadecan-9-yloxy-4-oxobutyl)amino]butanoate;[(Z)-non-2-enyl] 4-[2-(dimethylamino)ethylsulfanylcarbonyl-[4-oxo-4-[(4E,11E)-pentadeca-4,11-dien-8-yl]oxybutyl]amino]butanoate;pentadecan-8-yl 4-[3-(diethylamino)propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate;pentadecan-8-yl 4-[3-(dimethylamino)propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate
CID 161077852
[(Z)-non-2-enyl] 4-[2-(dimethylamino)ethylsulfanylcarbonyl-[4-oxo-4-[(4E,11E)-pentadeca-4,11-dien-8-yl]oxybutyl]amino]butanoate;pentadecan-8-yl 4-[3-(diethylamino)propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate;pentadecan-8-yl 4-[3-(dimethylamino)propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate
CID 159320520
[(Z)-non-2-enyl] 10-[4-(dimethylamino)butanoyloxy]nonadecanoate
CID 71815262
bis[(Z)-oct-2-enyl] 8-[4-(dimethylamino)butanoyloxy]pentadecanedioate
CID 58069916
1-O-[(Z)-dodec-3-enyl] 11-O-[(Z)-undec-2-enyl] 6-[4-(dimethylamino)butanoyloxy]undecanedioate
CID 58070074
[(Z)-non-2-enyl] 4-[3-(diethylamino)propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate;[(Z)-non-2-enyl] 4-[3-(diethylamino)propylsulfanylcarbonyl-(2-oxo-2-pentadecan-8-yloxyethyl)amino]butanoate
CID 156647642
[(Z)-non-2-enyl] 6-[(4-oxo-4-tridecan-7-yloxybutyl)-prop-1-en-2-ylamino]hexanoate
CID 168736547

Frequently Asked Questions

What is the IUPAC name of [(Z)-non-2-enyl] 6-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-hexadecan-8-yloxy-4-oxobutyl)amino]hexanoate;[(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]octanoate;[(Z)-non-2-enyl] 6-[2-(dimethylamino)ethylsulfanylcarbonyl-(5-oxo-5-pentadecan-8-yloxypentyl)amino]hexanoate;[(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-oxo-4-tridecan-7-yloxybutyl)amino]octanoate?
The IUPAC name of [(Z)-non-2-enyl] 6-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-hexadecan-8-yloxy-4-oxobutyl)amino]hexanoate;[(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]octanoate;[(Z)-non-2-enyl] 6-[2-(dimethylamino)ethylsulfanylcarbonyl-(5-oxo-5-pentadecan-8-yloxypentyl)amino]hexanoate;[(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-oxo-4-tridecan-7-yloxybutyl)amino]octanoate (CID 161048224) is [(Z)-non-2-enyl] 6-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-hexadecan-8-yloxy-4-oxobutyl)amino]hexanoate;[(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]octanoate;[(Z)-non-2-enyl] 6-[2-(dimethylamino)ethylsulfanylcarbonyl-(5-oxo-5-pentadecan-8-yloxypentyl)amino]hexanoate;[(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-oxo-4-tridecan-7-yloxybutyl)amino]octanoate.
What is the SMILES notation for [(Z)-non-2-enyl] 6-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-hexadecan-8-yloxy-4-oxobutyl)amino]hexanoate;[(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]octanoate;[(Z)-non-2-enyl] 6-[2-(dimethylamino)ethylsulfanylcarbonyl-(5-oxo-5-pentadecan-8-yloxypentyl)amino]hexanoate;[(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-oxo-4-tridecan-7-yloxybutyl)amino]octanoate?
The canonical SMILES for [(Z)-non-2-enyl] 6-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-hexadecan-8-yloxy-4-oxobutyl)amino]hexanoate;[(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]octanoate;[(Z)-non-2-enyl] 6-[2-(dimethylamino)ethylsulfanylcarbonyl-(5-oxo-5-pentadecan-8-yloxypentyl)amino]hexanoate;[(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-oxo-4-tridecan-7-yloxybutyl)amino]octanoate is CCCCCC/C=C\COC(=O)CCCCCCCN(CCCC(=O)OC(CCCCCC)CCCCCC)C(=O)SCCN(C)C.CCCCCC/C=C\COC(=O)CCCCCCCN(CCCC(=O)OC(CCCCCCC)CCCCCCC)C(=O)SCCN(C)C.CCCCCC/C=C\COC(=O)CCCCCN(CCCC(=O)OC(CCCCCCC)CCCCCCCC)C(=O)SCCN(C)C.CCCCCC/C=C\COC(=O)CCCCCN(CCCCC(=O)OC(CCCCCCC)CCCCCCC)C(=O)SCCN(C)C.
What is the InChIKey of [(Z)-non-2-enyl] 6-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-hexadecan-8-yloxy-4-oxobutyl)amino]hexanoate;[(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]octanoate;[(Z)-non-2-enyl] 6-[2-(dimethylamino)ethylsulfanylcarbonyl-(5-oxo-5-pentadecan-8-yloxypentyl)amino]hexanoate;[(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-oxo-4-tridecan-7-yloxybutyl)amino]octanoate?
The InChIKey is UBTZWAUBNJQSTO-VSPCEWEESA-N. The full InChI is InChI=1S/C41H78N2O5S.2C40H76N2O5S.C39H74N2O5S/c1-6-9-12-15-16-22-27-36-47-39(44)31-25-20-17-21-26-33-43(41(46)49-37-35-42(4)5)34-28-32-40(45)48-38(29-23-18-13-10-7-2)30-24-19-14-11-8-3;1-6-9-12-15-16-19-27-35-46-38(43)30-23-20-25-32-42(40(45)48-36-34-41(4)5)33-26-24-31-39(44)47-37(28-21-17-13-10-7-2)29-22-18-14-11-8-3;1-6-9-12-15-17-20-26-35-46-38(43)30-24-21-25-32-42(40(45)48-36-34-41(4)5)33-27-31-39(44)47-37(28-22-18-14-11-8-3)29-23-19-16-13-10-7-2;1-6-9-12-15-16-20-25-34-45-37(42)29-23-18-17-19-24-31-41(39(44)47-35-33-40(4)5)32-26-30-38(43)46-36(27-21-13-10-7-2)28-22-14-11-8-3/h22,27,38H,6-21,23-26,28-37H2,1-5H3;19,27,37H,6-18,20-26,28-36H2,1-5H3;20,26,37H,6-19,21-25,27-36H2,1-5H3;20,25,36H,6-19,21-24,26-35H2,1-5H3/b27-22-;27-19-;26-20-;25-20-.
What are the key properties of [(Z)-non-2-enyl] 6-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-hexadecan-8-yloxy-4-oxobutyl)amino]hexanoate;[(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]octanoate;[(Z)-non-2-enyl] 6-[2-(dimethylamino)ethylsulfanylcarbonyl-(5-oxo-5-pentadecan-8-yloxypentyl)amino]hexanoate;[(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-oxo-4-tridecan-7-yloxybutyl)amino]octanoate?
[(Z)-non-2-enyl] 6-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-hexadecan-8-yloxy-4-oxobutyl)amino]hexanoate;[(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]octanoate;[(Z)-non-2-enyl] 6-[2-(dimethylamino)ethylsulfanylcarbonyl-(5-oxo-5-pentadecan-8-yloxypentyl)amino]hexanoate;[(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-oxo-4-tridecan-7-yloxybutyl)amino]octanoate has a molecular weight of 2788.50 g/mol, XLogP of 44.55, 136 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-non-2-enyl] 6-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-hexadecan-8-yloxy-4-oxobutyl)amino]hexanoate;[(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]octanoate;[(Z)-non-2-enyl] 6-[2-(dimethylamino)ethylsulfanylcarbonyl-(5-oxo-5-pentadecan-8-yloxypentyl)amino]hexanoate;[(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-oxo-4-tridecan-7-yloxybutyl)amino]octanoate is sourced from PubChem (CID 161048224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).