2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(2-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate

C46H82N2O5S — CID 123418607

IUPAC2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(2-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate
SMILESCCCCCC=CCC=CCCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCCC=CCC=CCCCCC)C(=O)CSCCN(C)C
InChIInChI=1S/C46H82N2O5S/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-45(50)52-40-37-48(44(49)43-54-42-39-47(3)4)38-41-53-46(51)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22H,5-12,17-18,23-43H2,1-4H3
InChIKeyDPRFTTLDPFNYMX-UHFFFAOYSA-N
MW775.24 g/mol
LogP11.82
Rot. Bonds39

About 2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(2-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate

2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(2-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate (PubChem CID 123418607) has the molecular formula C46H82N2O5S and a molecular weight of 775.24 g/mol. Its IUPAC name is 2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(2-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate.

Molecular Properties

Compound Name2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(2-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate
PubChem CID123418607
Molecular FormulaC46H82N2O5S
Molecular Weight775.24 g/mol
Exact Mass774.59
IUPAC Name2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(2-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate
SMILESCCCCCC=CCC=CCCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCCC=CCC=CCCCCC)C(=O)CSCCN(C)C
InChIInChI=1S/C46H82N2O5S/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-45(50)52-40-37-48(44(49)43-54-42-39-47(3)4)38-41-53-46(51)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22H,5-12,17-18,23-43H2,1-4H3
InChIKeyDPRFTTLDPFNYMX-UHFFFAOYSA-N
XLogP11.82
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds39
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.24
LogP ≤ 511.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(2-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate with MolForge

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Related Compounds

2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(2-formyloxyethyl)amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 138657805
[(Z)-undec-2-enyl] 6-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-[6-oxo-6-[(E)-undec-2-enoxy]hexyl]amino]hexanoate
CID 118084758
2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(4-oxobutyl)amino]ethyl tetradecanoate
CID 146652353
2-[2-(dimethylamino)ethylsulfanylcarbonyl-(2-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate
CID 123323673
propyl 14-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-[(Z)-14-oxo-14-propoxytetradec-11-enyl]amino]tetradecanoate
CID 168838021
2-[4-(dimethylamino)butanoyl-[2-[(8E,10E)-hexadeca-8,10-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 155015588
2-[6-aminohexanoyl-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 88888759
2-[methyl(2-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate
CID 123369708
2-[bis[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 14390041
[3-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]-3-oxopropyl] 5-aminopentanoate
CID 139565762
2-[2-(dimethylamino)ethyl-methylamino]ethyl (Z)-octadec-9-enoate
CID 118631049
2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(2-propanoyloxyethyl)amino]ethyl propanoate
CID 169015752

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(2-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate?
The IUPAC name of 2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(2-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate (CID 123418607) is 2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(2-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate.
What is the SMILES notation for 2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(2-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate?
The canonical SMILES for 2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(2-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate is CCCCCC=CCC=CCCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCCC=CCC=CCCCCC)C(=O)CSCCN(C)C.
What is the InChIKey of 2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(2-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate?
The InChIKey is DPRFTTLDPFNYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H82N2O5S/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-45(50)52-40-37-48(44(49)43-54-42-39-47(3)4)38-41-53-46(51)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22H,5-12,17-18,23-43H2,1-4H3.
What are the key properties of 2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(2-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate?
2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(2-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate has a molecular weight of 775.24 g/mol, XLogP of 11.82, 39 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(2-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate is sourced from PubChem (CID 123418607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).