[(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

C78H148N4O10S2 — CID 156647642

IUPAC[(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
SMILESCCCCCC/C=C\COC(=O)CCCN(CC(=O)OC(CCCCCCC)CCCCCCC)C(=O)SCCCN(CC)CC.CCCCCC/C=C\COC(=O)CCCN(CCCC(=O)OC(CCCCCCC)CCCCCCC)C(=O)SCCCN(CC)CC
InChIInChI=1S/C40H76N2O5S.C38H72N2O5S/c1-6-11-14-17-18-21-24-35-46-38(43)30-25-33-42(40(45)48-36-27-32-41(9-4)10-5)34-26-31-39(44)47-37(28-22-19-15-12-7-2)29-23-20-16-13-8-3;1-6-11-14-17-18-21-24-32-44-36(41)29-25-31-40(38(43)46-33-26-30-39(9-4)10-5)34-37(42)45-35(27-22-19-15-12-7-2)28-23-20-16-13-8-3/h21,24,37H,6-20,22-23,25-36H2,1-5H3;21,24,35H,6-20,22-23,25-34H2,1-5H3/b2*24-21-
InChIKeyQQWAGUAFXUJORJ-KTNRBBDDSA-N
MW1366.19 g/mol
LogP21.49
Rot. Bonds66

About [(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

[(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 (PubChem CID 156647642) has the molecular formula C78H148N4O10S2 and a molecular weight of 1366.19 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID156647642
Molecular FormulaC78H148N4O10S2
Molecular Weight1366.19 g/mol
Exact Mass1365.06
IUPAC Name[(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
SMILESCCCCCC/C=C\COC(=O)CCCN(CC(=O)OC(CCCCCCC)CCCCCCC)C(=O)SCCCN(CC)CC.CCCCCC/C=C\COC(=O)CCCN(CCCC(=O)OC(CCCCCCC)CCCCCCC)C(=O)SCCCN(CC)CC
InChIInChI=1S/C40H76N2O5S.C38H72N2O5S/c1-6-11-14-17-18-21-24-35-46-38(43)30-25-33-42(40(45)48-36-27-32-41(9-4)10-5)34-26-31-39(44)47-37(28-22-19-15-12-7-2)29-23-20-16-13-8-3;1-6-11-14-17-18-21-24-32-44-36(41)29-25-31-40(38(43)46-33-26-30-39(9-4)10-5)34-37(42)45-35(27-22-19-15-12-7-2)28-23-20-16-13-8-3/h21,24,37H,6-20,22-23,25-36H2,1-5H3;21,24,35H,6-20,22-23,25-34H2,1-5H3/b2*24-21-
InChIKeyQQWAGUAFXUJORJ-KTNRBBDDSA-N
XLogP21.49
TPSA152.30 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds66
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001366.19
LogP ≤ 521.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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] 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 with MolForge

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Launch Full Analysis

Related Compounds

[(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-[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] 4-[2-(dimethylamino)ethylsulfanylcarbonyl-(2-oxo-2-pentadecan-8-yloxyethyl)amino]butanoate
CID 135130522
[(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
[(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
[(Z)-non-2-enyl] 2-[3-aminopropylsulfanylcarbonyl-(2-oxo-2-undecan-6-yloxyethyl)amino]acetate
CID 170077175
[(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
non-2-enyl 2-[4-(dimethylamino)butylsulfanylcarbonyl-(2-heptadecan-9-yloxy-2-oxoethyl)amino]acetate
CID 163183802
[(Z)-non-2-enyl] 4-[3-(2-methyl-1,2-dihydroimidazol-3-yl)propylsulfanylcarbonyl-(4-oxo-4-tetradecan-7-yloxybutyl)amino]butanoate
CID 170077045
1-O-[(Z)-non-2-enyl] 9-O-tridecan-7-yl nonanedioate
CID 157416257

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCC/C=C\COC(=O)CCCN(CC(=O)OC(CCCCCCC)CCCCCCC)C(=O)SCCCN(CC)CC.CCCCCC/C=C\COC(=O)CCCN(CCCC(=O)OC(CCCCCCC)CCCCCCC)C(=O)SCCCN(CC)CC.
What is the InChIKey of [(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?
The InChIKey is QQWAGUAFXUJORJ-KTNRBBDDSA-N. The full InChI is InChI=1S/C40H76N2O5S.C38H72N2O5S/c1-6-11-14-17-18-21-24-35-46-38(43)30-25-33-42(40(45)48-36-27-32-41(9-4)10-5)34-26-31-39(44)47-37(28-22-19-15-12-7-2)29-23-20-16-13-8-3;1-6-11-14-17-18-21-24-32-44-36(41)29-25-31-40(38(43)46-33-26-30-39(9-4)10-5)34-37(42)45-35(27-22-19-15-12-7-2)28-23-20-16-13-8-3/h21,24,37H,6-20,22-23,25-36H2,1-5H3;21,24,35H,6-20,22-23,25-34H2,1-5H3/b2*24-21-.
What are the key properties of [(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?
[(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 has a molecular weight of 1366.19 g/mol, XLogP of 21.49, 66 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 156647642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).