2-[2-[2-(didecylamino)acetyl]oxyethyldisulfanyl]ethyl 8-[dodecyl(2-hydroxyethyl)amino]octanoate

C48H96N2O5S2 — CID 171586205

IUPAC2-[2-[2-(didecylamino)acetyl]oxyethyldisulfanyl]ethyl 8-[dodecyl(2-hydroxyethyl)amino]octanoate
SMILESCCCCCCCCCCCCN(CCO)CCCCCCCC(=O)OCCSSCCOC(=O)CN(CCCCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C48H96N2O5S2/c1-4-7-10-13-16-19-20-23-26-31-36-49(40-41-51)37-32-29-24-25-30-35-47(52)54-42-44-56-57-45-43-55-48(53)46-50(38-33-27-21-17-14-11-8-5-2)39-34-28-22-18-15-12-9-6-3/h51H,4-46H2,1-3H3
InChIKeyGXSDKZBIGKGPQA-UHFFFAOYSA-N
MW845.44 g/mol
LogP13.59
Rot. Bonds48

About 2-[2-[2-(didecylamino)acetyl]oxyethyldisulfanyl]ethyl 8-[dodecyl(2-hydroxyethyl)amino]octanoate

2-[2-[2-(didecylamino)acetyl]oxyethyldisulfanyl]ethyl 8-[dodecyl(2-hydroxyethyl)amino]octanoate (PubChem CID 171586205) has the molecular formula C48H96N2O5S2 and a molecular weight of 845.44 g/mol. Its IUPAC name is 2-[2-[2-(didecylamino)acetyl]oxyethyldisulfanyl]ethyl 8-[dodecyl(2-hydroxyethyl)amino]octanoate.

Molecular Properties

Compound Name2-[2-[2-(didecylamino)acetyl]oxyethyldisulfanyl]ethyl 8-[dodecyl(2-hydroxyethyl)amino]octanoate
PubChem CID171586205
Molecular FormulaC48H96N2O5S2
Molecular Weight845.44 g/mol
Exact Mass844.68
IUPAC Name2-[2-[2-(didecylamino)acetyl]oxyethyldisulfanyl]ethyl 8-[dodecyl(2-hydroxyethyl)amino]octanoate
SMILESCCCCCCCCCCCCN(CCO)CCCCCCCC(=O)OCCSSCCOC(=O)CN(CCCCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C48H96N2O5S2/c1-4-7-10-13-16-19-20-23-26-31-36-49(40-41-51)37-32-29-24-25-30-35-47(52)54-42-44-56-57-45-43-55-48(53)46-50(38-33-27-21-17-14-11-8-5-2)39-34-28-22-18-15-12-9-6-3/h51H,4-46H2,1-3H3
InChIKeyGXSDKZBIGKGPQA-UHFFFAOYSA-N
XLogP13.59
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds48
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.44
LogP ≤ 513.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[2-[2-(didecylamino)acetyl]oxyethyldisulfanyl]ethyl 8-[dodecyl(2-hydroxyethyl)amino]octanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(octyldisulfanyl)ethyl 3-[3-[2-hydroxyethyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate
CID 169182869
undecyl 6-[hexadecyl(2-hydroxyethyl)amino]hexanoate
CID 163381111
nonyl 8-[2-hydroxyethyl(propyl)amino]octanoate
CID 166923357
pentyl 4-[2-hydroxyethyl(nonyl)amino]butanoate
CID 129286302
8-[2-hydroxyethyl(6-nonoxyhexyl)amino]octyl heptanoate
CID 176748587
2-(octyldisulfanyl)ethyl 3-[3-[3-[bis[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propyl-(3-hydroxypropyl)amino]propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate
CID 174253102
8-[(6-decoxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoic acid
CID 175221133
6-[(6-decoxy-6-oxohexyl)-(2-hydroxyethyl)amino]hexanoic acid
CID 175430453
hexyl 5-[(5-hexoxy-5-oxopentyl)-(6-hydroxyhexyl)amino]pentanoate
CID 163217999
octyl 5-[6-hydroxyhexyl-(5-octoxy-5-oxopentyl)amino]pentanoate
CID 163217974
6-[(4-decoxy-4-oxobutyl)-(2-hydroxyethyl)amino]hexanoic acid
CID 175430422
2-(dioctadecylamino)ethyl 3-[2-[[3-[2-(dioctadecylamino)ethoxy]-3-oxopropyl]-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]propanoate
CID 168851339

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(didecylamino)acetyl]oxyethyldisulfanyl]ethyl 8-[dodecyl(2-hydroxyethyl)amino]octanoate?
The IUPAC name of 2-[2-[2-(didecylamino)acetyl]oxyethyldisulfanyl]ethyl 8-[dodecyl(2-hydroxyethyl)amino]octanoate (CID 171586205) is 2-[2-[2-(didecylamino)acetyl]oxyethyldisulfanyl]ethyl 8-[dodecyl(2-hydroxyethyl)amino]octanoate.
What is the SMILES notation for 2-[2-[2-(didecylamino)acetyl]oxyethyldisulfanyl]ethyl 8-[dodecyl(2-hydroxyethyl)amino]octanoate?
The canonical SMILES for 2-[2-[2-(didecylamino)acetyl]oxyethyldisulfanyl]ethyl 8-[dodecyl(2-hydroxyethyl)amino]octanoate is CCCCCCCCCCCCN(CCO)CCCCCCCC(=O)OCCSSCCOC(=O)CN(CCCCCCCCCC)CCCCCCCCCC.
What is the InChIKey of 2-[2-[2-(didecylamino)acetyl]oxyethyldisulfanyl]ethyl 8-[dodecyl(2-hydroxyethyl)amino]octanoate?
The InChIKey is GXSDKZBIGKGPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H96N2O5S2/c1-4-7-10-13-16-19-20-23-26-31-36-49(40-41-51)37-32-29-24-25-30-35-47(52)54-42-44-56-57-45-43-55-48(53)46-50(38-33-27-21-17-14-11-8-5-2)39-34-28-22-18-15-12-9-6-3/h51H,4-46H2,1-3H3.
What are the key properties of 2-[2-[2-(didecylamino)acetyl]oxyethyldisulfanyl]ethyl 8-[dodecyl(2-hydroxyethyl)amino]octanoate?
2-[2-[2-(didecylamino)acetyl]oxyethyldisulfanyl]ethyl 8-[dodecyl(2-hydroxyethyl)amino]octanoate has a molecular weight of 845.44 g/mol, XLogP of 13.59, 48 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(didecylamino)acetyl]oxyethyldisulfanyl]ethyl 8-[dodecyl(2-hydroxyethyl)amino]octanoate is sourced from PubChem (CID 171586205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).