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

C29H52N2O5S — CID 138657805

IUPAC2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(2-formyloxyethyl)amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCN(CCOC=O)C(=O)CSCCN(C)C
InChIInChI=1S/C29H52N2O5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(34)36-24-21-31(20-23-35-27-32)28(33)26-37-25-22-30(2)3/h8-9,11-12,27H,4-7,10,13-26H2,1-3H3/b9-8-,12-11-
InChIKeyXCMURWYQJBKTDN-MURFETPASA-N
MW540.81 g/mol
LogP5.64
Rot. Bonds26

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

2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(2-formyloxyethyl)amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 138657805) has the molecular formula C29H52N2O5S and a molecular weight of 540.81 g/mol. Its IUPAC name is 2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(2-formyloxyethyl)amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(2-formyloxyethyl)amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID138657805
Molecular FormulaC29H52N2O5S
Molecular Weight540.81 g/mol
Exact Mass540.36
IUPAC Name2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(2-formyloxyethyl)amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCN(CCOC=O)C(=O)CSCCN(C)C
InChIInChI=1S/C29H52N2O5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(34)36-24-21-31(20-23-35-27-32)28(33)26-37-25-22-30(2)3/h8-9,11-12,27H,4-7,10,13-26H2,1-3H3/b9-8-,12-11-
InChIKeyXCMURWYQJBKTDN-MURFETPASA-N
XLogP5.64
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.81
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(2-formyloxyethyl)amino]ethyl (9Z,12Z)-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-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(4-oxobutyl)amino]ethyl tetradecanoate
CID 146652353
[(Z)-undec-2-enyl] 6-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-[6-oxo-6-[(E)-undec-2-enoxy]hexyl]amino]hexanoate
CID 118084758
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-[2-formyloxyethyl-[2-[3-(hydroxymethyl)azetidin-1-yl]acetyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 155132355
2-[6-aminohexanoyl-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 88888759
[4-(dimethylamino)butanoyl-(2-formyloxyethyl)amino]methyl (Z)-octadec-9-enoate
CID 144532107
15-formyloxypentadecyl octadeca-9,12-dienoate
CID 123590775
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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(2-formyloxyethyl)amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of 2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(2-formyloxyethyl)amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate (CID 138657805) is 2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(2-formyloxyethyl)amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for 2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(2-formyloxyethyl)amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for 2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(2-formyloxyethyl)amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCN(CCOC=O)C(=O)CSCCN(C)C.
What is the InChIKey of 2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(2-formyloxyethyl)amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is XCMURWYQJBKTDN-MURFETPASA-N. The full InChI is InChI=1S/C29H52N2O5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(34)36-24-21-31(20-23-35-27-32)28(33)26-37-25-22-30(2)3/h8-9,11-12,27H,4-7,10,13-26H2,1-3H3/b9-8-,12-11-.
What are the key properties of 2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(2-formyloxyethyl)amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate?
2-[[2-[2-(dimethylamino)ethylsulfanyl]acetyl]-(2-formyloxyethyl)amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 540.81 g/mol, XLogP of 5.64, 26 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-formyloxyethyl)amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 138657805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).