[(Z)-3-[3-[3-(dimethylamino)propylsulfanylcarbonyl-[3-(3-nonanoyloxypropoxy)-3-oxopropyl]amino]propanoyloxy]-1-nonanoyloxyprop-1-en-2-yl] decanoate

C46H82N2O11S — CID 170214674

IUPAC[(Z)-3-[3-[3-(dimethylamino)propylsulfanylcarbonyl-[3-(3-nonanoyloxypropoxy)-3-oxopropyl]amino]propanoyloxy]-1-nonanoyloxyprop-1-en-2-yl] decanoate
SMILESCCCCCCCCCC(=O)O/C(=C\OC(=O)CCCCCCCC)COC(=O)CCN(CCC(=O)OCCCOC(=O)CCCCCCCC)C(=O)SCCCN(C)C
InChIInChI=1S/C46H82N2O11S/c1-6-9-12-15-18-21-24-29-45(53)59-40(38-57-42(50)28-23-20-17-14-11-8-3)39-58-44(52)31-34-48(46(54)60-37-25-32-47(4)5)33-30-43(51)56-36-26-35-55-41(49)27-22-19-16-13-10-7-2/h38H,6-37,39H2,1-5H3/b40-38-
InChIKeyNBISAHOMQMEEJG-QMRMMQACSA-N
MW871.23 g/mol
LogP10.46
Rot. Bonds40

About [(Z)-3-[3-[3-(dimethylamino)propylsulfanylcarbonyl-[3-(3-nonanoyloxypropoxy)-3-oxopropyl]amino]propanoyloxy]-1-nonanoyloxyprop-1-en-2-yl] decanoate

[(Z)-3-[3-[3-(dimethylamino)propylsulfanylcarbonyl-[3-(3-nonanoyloxypropoxy)-3-oxopropyl]amino]propanoyloxy]-1-nonanoyloxyprop-1-en-2-yl] decanoate (PubChem CID 170214674) has the molecular formula C46H82N2O11S and a molecular weight of 871.23 g/mol. Its IUPAC name is [(Z)-3-[3-[3-(dimethylamino)propylsulfanylcarbonyl-[3-(3-nonanoyloxypropoxy)-3-oxopropyl]amino]propanoyloxy]-1-nonanoyloxyprop-1-en-2-yl] decanoate.

Molecular Properties

Compound Name[(Z)-3-[3-[3-(dimethylamino)propylsulfanylcarbonyl-[3-(3-nonanoyloxypropoxy)-3-oxopropyl]amino]propanoyloxy]-1-nonanoyloxyprop-1-en-2-yl] decanoate
PubChem CID170214674
Molecular FormulaC46H82N2O11S
Molecular Weight871.23 g/mol
Exact Mass870.56
IUPAC Name[(Z)-3-[3-[3-(dimethylamino)propylsulfanylcarbonyl-[3-(3-nonanoyloxypropoxy)-3-oxopropyl]amino]propanoyloxy]-1-nonanoyloxyprop-1-en-2-yl] decanoate
SMILESCCCCCCCCCC(=O)O/C(=C\OC(=O)CCCCCCCC)COC(=O)CCN(CCC(=O)OCCCOC(=O)CCCCCCCC)C(=O)SCCCN(C)C
InChIInChI=1S/C46H82N2O11S/c1-6-9-12-15-18-21-24-29-45(53)59-40(38-57-42(50)28-23-20-17-14-11-8-3)39-58-44(52)31-34-48(46(54)60-37-25-32-47(4)5)33-30-43(51)56-36-26-35-55-41(49)27-22-19-16-13-10-7-2/h38H,6-37,39H2,1-5H3/b40-38-
InChIKeyNBISAHOMQMEEJG-QMRMMQACSA-N
XLogP10.46
TPSA155.05 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds40
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500871.23
LogP ≤ 510.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

[2-[2-[3-(dimethylamino)propylsulfanylcarbonyl-[2-[1,3-di(nonanoyloxy)propan-2-yloxy]-2-oxoethyl]amino]acetyl]oxy-3-heptanoyloxypropyl] nonanoate
CID 172522276
2-[2-(dimethylamino)ethylsulfanylcarbonyl-(2-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate
CID 123323673
dodecyl 3-(dimethylamino)propanoate
CID 11483031
butyl 4-(dimethylamino)butanoate
CID 89434908
3-hexadecanoyloxypropyl heptadecanoate
CID 54138820
[3-[3-[3-(dimethylamino)propylsulfanylcarbonyl-[3-[3-(3,3-dimethylheptanoyloxy)-2-(3,3-dimethylheptanoyloxymethyl)-2-methylpropoxy]-3-oxopropyl]amino]propanoyloxymethyl]-4-(3,3-dimethylheptanoyloxy)-3-methylbutyl] 3,3-dimethylheptanoate
CID 168884675
docosanoyl docosanoate;tricosyl icosanoate
CID 175591446
2-[2-(dimethylamino)ethyl-methylamino]ethyl pentadecanoate
CID 118631053
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CID 167633857
3-(dimethylamino)propyl 9-methyloctadecanoate
CID 89159646
[3-hydroxy-2-(hydroxymethyl)propyl] 4-[3-(dimethylamino)propylsulfanylcarbonyl-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]-4-oxobutyl]amino]butanoate
CID 172587502
N,N-dimethylformamide;dioctyl decanedioate
CID 174937904

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-[3-[3-(dimethylamino)propylsulfanylcarbonyl-[3-(3-nonanoyloxypropoxy)-3-oxopropyl]amino]propanoyloxy]-1-nonanoyloxyprop-1-en-2-yl] decanoate?
The IUPAC name of [(Z)-3-[3-[3-(dimethylamino)propylsulfanylcarbonyl-[3-(3-nonanoyloxypropoxy)-3-oxopropyl]amino]propanoyloxy]-1-nonanoyloxyprop-1-en-2-yl] decanoate (CID 170214674) is [(Z)-3-[3-[3-(dimethylamino)propylsulfanylcarbonyl-[3-(3-nonanoyloxypropoxy)-3-oxopropyl]amino]propanoyloxy]-1-nonanoyloxyprop-1-en-2-yl] decanoate.
What is the SMILES notation for [(Z)-3-[3-[3-(dimethylamino)propylsulfanylcarbonyl-[3-(3-nonanoyloxypropoxy)-3-oxopropyl]amino]propanoyloxy]-1-nonanoyloxyprop-1-en-2-yl] decanoate?
The canonical SMILES for [(Z)-3-[3-[3-(dimethylamino)propylsulfanylcarbonyl-[3-(3-nonanoyloxypropoxy)-3-oxopropyl]amino]propanoyloxy]-1-nonanoyloxyprop-1-en-2-yl] decanoate is CCCCCCCCCC(=O)O/C(=C\OC(=O)CCCCCCCC)COC(=O)CCN(CCC(=O)OCCCOC(=O)CCCCCCCC)C(=O)SCCCN(C)C.
What is the InChIKey of [(Z)-3-[3-[3-(dimethylamino)propylsulfanylcarbonyl-[3-(3-nonanoyloxypropoxy)-3-oxopropyl]amino]propanoyloxy]-1-nonanoyloxyprop-1-en-2-yl] decanoate?
The InChIKey is NBISAHOMQMEEJG-QMRMMQACSA-N. The full InChI is InChI=1S/C46H82N2O11S/c1-6-9-12-15-18-21-24-29-45(53)59-40(38-57-42(50)28-23-20-17-14-11-8-3)39-58-44(52)31-34-48(46(54)60-37-25-32-47(4)5)33-30-43(51)56-36-26-35-55-41(49)27-22-19-16-13-10-7-2/h38H,6-37,39H2,1-5H3/b40-38-.
What are the key properties of [(Z)-3-[3-[3-(dimethylamino)propylsulfanylcarbonyl-[3-(3-nonanoyloxypropoxy)-3-oxopropyl]amino]propanoyloxy]-1-nonanoyloxyprop-1-en-2-yl] decanoate?
[(Z)-3-[3-[3-(dimethylamino)propylsulfanylcarbonyl-[3-(3-nonanoyloxypropoxy)-3-oxopropyl]amino]propanoyloxy]-1-nonanoyloxyprop-1-en-2-yl] decanoate has a molecular weight of 871.23 g/mol, XLogP of 10.46, 40 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-[3-[3-(dimethylamino)propylsulfanylcarbonyl-[3-(3-nonanoyloxypropoxy)-3-oxopropyl]amino]propanoyloxy]-1-nonanoyloxyprop-1-en-2-yl] decanoate is sourced from PubChem (CID 170214674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).