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

C45H80N2O5S — CID 123323673

IUPAC2-[2-(dimethylamino)ethylsulfanylcarbonyl-(2-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate
SMILESCCCCCC=CCC=CCCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCCC=CCC=CCCCCC)C(=O)SCCN(C)C
InChIInChI=1S/C45H80N2O5S/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43(48)51-40-37-47(45(50)53-42-39-46(3)4)38-41-52-44(49)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22H,5-12,17-18,23-42H2,1-4H3
InChIKeyFJMJSZIIJUBBOO-UHFFFAOYSA-N
MW761.21 g/mol
LogP12.42
Rot. Bonds37

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

2-[2-(dimethylamino)ethylsulfanylcarbonyl-(2-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate (PubChem CID 123323673) has the molecular formula C45H80N2O5S and a molecular weight of 761.21 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethylsulfanylcarbonyl-(2-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethylsulfanylcarbonyl-(2-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate
PubChem CID123323673
Molecular FormulaC45H80N2O5S
Molecular Weight761.21 g/mol
Exact Mass760.58
IUPAC Name2-[2-(dimethylamino)ethylsulfanylcarbonyl-(2-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate
SMILESCCCCCC=CCC=CCCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCCC=CCC=CCCCCC)C(=O)SCCN(C)C
InChIInChI=1S/C45H80N2O5S/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43(48)51-40-37-47(45(50)53-42-39-46(3)4)38-41-52-44(49)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22H,5-12,17-18,23-42H2,1-4H3
InChIKeyFJMJSZIIJUBBOO-UHFFFAOYSA-N
XLogP12.42
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds37
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.21
LogP ≤ 512.42
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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 2-[2-(dimethylamino)ethylsulfanylcarbonyl-(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-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate
CID 123418607
2-[methyl(2-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate
CID 123369708
2-[4-(dimethylamino)butanoyl-[2-[(8E,10E)-hexadeca-8,10-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 155015588
2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(2-formyloxyethyl)amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 138657805
2-[bis[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 14390041
2-[2-(dimethylamino)ethyl-methylamino]ethyl (Z)-octadec-9-enoate
CID 118631049
2-[6-aminohexanoyl-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 88888759
2-[methyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate;hydrochloride
CID 173188772
[(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
propyl icosa-8,11,14-trienoate
CID 54202296
hexadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 6436521

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethylsulfanylcarbonyl-(2-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate?
The IUPAC name of 2-[2-(dimethylamino)ethylsulfanylcarbonyl-(2-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate (CID 123323673) is 2-[2-(dimethylamino)ethylsulfanylcarbonyl-(2-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate.
What is the SMILES notation for 2-[2-(dimethylamino)ethylsulfanylcarbonyl-(2-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate?
The canonical SMILES for 2-[2-(dimethylamino)ethylsulfanylcarbonyl-(2-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate is CCCCCC=CCC=CCCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCCC=CCC=CCCCCC)C(=O)SCCN(C)C.
What is the InChIKey of 2-[2-(dimethylamino)ethylsulfanylcarbonyl-(2-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate?
The InChIKey is FJMJSZIIJUBBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H80N2O5S/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43(48)51-40-37-47(45(50)53-42-39-46(3)4)38-41-52-44(49)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22H,5-12,17-18,23-42H2,1-4H3.
What are the key properties of 2-[2-(dimethylamino)ethylsulfanylcarbonyl-(2-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate?
2-[2-(dimethylamino)ethylsulfanylcarbonyl-(2-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate has a molecular weight of 761.21 g/mol, XLogP of 12.42, 37 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethylsulfanylcarbonyl-(2-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate is sourced from PubChem (CID 123323673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).