[(9Z,12Z)-octadeca-9,12-dienyl] 3-[4-[2-(dimethylamino)ethylamino]-3-(2-hexyldecanoylamino)-4-oxobutyl]sulfanylpropanoate

C45H85N3O4S — CID 171634293

IUPAC[(9Z,12Z)-octadeca-9,12-dienyl] 3-[4-[2-(dimethylamino)ethylamino]-3-(2-hexyldecanoylamino)-4-oxobutyl]sulfanylpropanoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC(=O)CCSCCC(NC(=O)C(CCCCCC)CCCCCCCC)C(=O)NCCN(C)C
InChIInChI=1S/C45H85N3O4S/c1-6-9-12-15-17-18-19-20-21-22-23-24-25-26-28-31-38-52-43(49)35-40-53-39-34-42(45(51)46-36-37-48(4)5)47-44(50)41(32-29-14-11-8-3)33-30-27-16-13-10-7-2/h17-18,20-21,41-42H,6-16,19,22-40H2,1-5H3,(H,46,51)(H,47,50)/b18-17-,21-20-
InChIKeyDHEGTPGROGDJSV-KSWDIIKGSA-N
MW764.26 g/mol
LogP11.36
Rot. Bonds39

About [(9Z,12Z)-octadeca-9,12-dienyl] 3-[4-[2-(dimethylamino)ethylamino]-3-(2-hexyldecanoylamino)-4-oxobutyl]sulfanylpropanoate

[(9Z,12Z)-octadeca-9,12-dienyl] 3-[4-[2-(dimethylamino)ethylamino]-3-(2-hexyldecanoylamino)-4-oxobutyl]sulfanylpropanoate (PubChem CID 171634293) has the molecular formula C45H85N3O4S and a molecular weight of 764.26 g/mol. Its IUPAC name is [(9Z,12Z)-octadeca-9,12-dienyl] 3-[4-[2-(dimethylamino)ethylamino]-3-(2-hexyldecanoylamino)-4-oxobutyl]sulfanylpropanoate.

Molecular Properties

Compound Name[(9Z,12Z)-octadeca-9,12-dienyl] 3-[4-[2-(dimethylamino)ethylamino]-3-(2-hexyldecanoylamino)-4-oxobutyl]sulfanylpropanoate
PubChem CID171634293
Molecular FormulaC45H85N3O4S
Molecular Weight764.26 g/mol
Exact Mass763.63
IUPAC Name[(9Z,12Z)-octadeca-9,12-dienyl] 3-[4-[2-(dimethylamino)ethylamino]-3-(2-hexyldecanoylamino)-4-oxobutyl]sulfanylpropanoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC(=O)CCSCCC(NC(=O)C(CCCCCC)CCCCCCCC)C(=O)NCCN(C)C
InChIInChI=1S/C45H85N3O4S/c1-6-9-12-15-17-18-19-20-21-22-23-24-25-26-28-31-38-52-43(49)35-40-53-39-34-42(45(51)46-36-37-48(4)5)47-44(50)41(32-29-14-11-8-3)33-30-27-16-13-10-7-2/h17-18,20-21,41-42H,6-16,19,22-40H2,1-5H3,(H,46,51)(H,47,50)/b18-17-,21-20-
InChIKeyDHEGTPGROGDJSV-KSWDIIKGSA-N
XLogP11.36
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds39
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.26
LogP ≤ 511.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(9Z,12Z)-octadeca-9,12-dienyl] 3-[4-[2-(dimethylamino)ethylamino]-3-(2-hexyldecanoylamino)-4-oxobutyl]sulfanylpropanoate with MolForge

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Related Compounds

tridecyl 3-[4-[2-(dimethylamino)ethyl-methylamino]-3-(2-octyldodecanoylamino)-4-oxobutyl]sulfanylpropanoate
CID 171634402
2-(dimethylamino)ethyl (13Z,16Z)-4-[(9Z,12Z)-octadeca-9,12-dienyl]docosa-13,16-dienoate
CID 58069623
N-[3-(dimethylamino)propyl]-2-octadecylicos-14-enamide
CID 123864204
3-pentyloctyl (20Z,23Z)-10-[3-(dimethylamino)propyl]nonacosa-20,23-dienoate
CID 151312855
[7-[[3-(dimethylamino)propylamino]methyl]-6-hydroxy-11-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyundecyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 170187346
8-hydroxypentadecyl dec-4-enoate
CID 163032912
[(9Z,12Z)-octadeca-9,12-dienyl] butanoate
CID 171634322
octyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 6437641
nonacosyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166097965
hexadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 6436521
henicosyl icosa-5,8,11,14-tetraenoate
CID 174050726
tricosyl octadeca-9,12-dienoate
CID 162927514

Frequently Asked Questions

What is the IUPAC name of [(9Z,12Z)-octadeca-9,12-dienyl] 3-[4-[2-(dimethylamino)ethylamino]-3-(2-hexyldecanoylamino)-4-oxobutyl]sulfanylpropanoate?
The IUPAC name of [(9Z,12Z)-octadeca-9,12-dienyl] 3-[4-[2-(dimethylamino)ethylamino]-3-(2-hexyldecanoylamino)-4-oxobutyl]sulfanylpropanoate (CID 171634293) is [(9Z,12Z)-octadeca-9,12-dienyl] 3-[4-[2-(dimethylamino)ethylamino]-3-(2-hexyldecanoylamino)-4-oxobutyl]sulfanylpropanoate.
What is the SMILES notation for [(9Z,12Z)-octadeca-9,12-dienyl] 3-[4-[2-(dimethylamino)ethylamino]-3-(2-hexyldecanoylamino)-4-oxobutyl]sulfanylpropanoate?
The canonical SMILES for [(9Z,12Z)-octadeca-9,12-dienyl] 3-[4-[2-(dimethylamino)ethylamino]-3-(2-hexyldecanoylamino)-4-oxobutyl]sulfanylpropanoate is CCCCC/C=C\C/C=C\CCCCCCCCOC(=O)CCSCCC(NC(=O)C(CCCCCC)CCCCCCCC)C(=O)NCCN(C)C.
What is the InChIKey of [(9Z,12Z)-octadeca-9,12-dienyl] 3-[4-[2-(dimethylamino)ethylamino]-3-(2-hexyldecanoylamino)-4-oxobutyl]sulfanylpropanoate?
The InChIKey is DHEGTPGROGDJSV-KSWDIIKGSA-N. The full InChI is InChI=1S/C45H85N3O4S/c1-6-9-12-15-17-18-19-20-21-22-23-24-25-26-28-31-38-52-43(49)35-40-53-39-34-42(45(51)46-36-37-48(4)5)47-44(50)41(32-29-14-11-8-3)33-30-27-16-13-10-7-2/h17-18,20-21,41-42H,6-16,19,22-40H2,1-5H3,(H,46,51)(H,47,50)/b18-17-,21-20-.
What are the key properties of [(9Z,12Z)-octadeca-9,12-dienyl] 3-[4-[2-(dimethylamino)ethylamino]-3-(2-hexyldecanoylamino)-4-oxobutyl]sulfanylpropanoate?
[(9Z,12Z)-octadeca-9,12-dienyl] 3-[4-[2-(dimethylamino)ethylamino]-3-(2-hexyldecanoylamino)-4-oxobutyl]sulfanylpropanoate has a molecular weight of 764.26 g/mol, XLogP of 11.36, 39 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(9Z,12Z)-octadeca-9,12-dienyl] 3-[4-[2-(dimethylamino)ethylamino]-3-(2-hexyldecanoylamino)-4-oxobutyl]sulfanylpropanoate is sourced from PubChem (CID 171634293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).