S-[3-[4-[bis(2-hydroxydodecyl)amino]butanoylsulfanyl]propyl] 4-[bis(2-hydroxydodecyl)amino]butanethioate

C59H118N2O6S2 — CID 164829135

IUPACS-[3-[4-[bis(2-hydroxydodecyl)amino]butanoylsulfanyl]propyl] 4-[bis(2-hydroxydodecyl)amino]butanethioate
SMILESCCCCCCCCCCC(O)CN(CCCC(=O)SCCCSC(=O)CCCN(CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC
InChIInChI=1S/C59H118N2O6S2/c1-5-9-13-17-21-25-29-33-40-54(62)50-60(51-55(63)41-34-30-26-22-18-14-10-6-2)46-37-44-58(66)68-48-39-49-69-59(67)45-38-47-61(52-56(64)42-35-31-27-23-19-15-11-7-3)53-57(65)43-36-32-28-24-20-16-12-8-4/h54-57,62-65H,5-53H2,1-4H3
InChIKeyLRKYXDJJAAYRTN-UHFFFAOYSA-N
MW1015.73 g/mol
LogP15.63
Rot. Bonds56

About S-[3-[4-[bis(2-hydroxydodecyl)amino]butanoylsulfanyl]propyl] 4-[bis(2-hydroxydodecyl)amino]butanethioate

S-[3-[4-[bis(2-hydroxydodecyl)amino]butanoylsulfanyl]propyl] 4-[bis(2-hydroxydodecyl)amino]butanethioate (PubChem CID 164829135) has the molecular formula C59H118N2O6S2 and a molecular weight of 1015.73 g/mol. Its IUPAC name is S-[3-[4-[bis(2-hydroxydodecyl)amino]butanoylsulfanyl]propyl] 4-[bis(2-hydroxydodecyl)amino]butanethioate.

Molecular Properties

Compound NameS-[3-[4-[bis(2-hydroxydodecyl)amino]butanoylsulfanyl]propyl] 4-[bis(2-hydroxydodecyl)amino]butanethioate
PubChem CID164829135
Molecular FormulaC59H118N2O6S2
Molecular Weight1015.73 g/mol
Exact Mass1014.84
IUPAC NameS-[3-[4-[bis(2-hydroxydodecyl)amino]butanoylsulfanyl]propyl] 4-[bis(2-hydroxydodecyl)amino]butanethioate
SMILESCCCCCCCCCCC(O)CN(CCCC(=O)SCCCSC(=O)CCCN(CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC
InChIInChI=1S/C59H118N2O6S2/c1-5-9-13-17-21-25-29-33-40-54(62)50-60(51-55(63)41-34-30-26-22-18-14-10-6-2)46-37-44-58(66)68-48-39-49-69-59(67)45-38-47-61(52-56(64)42-35-31-27-23-19-15-11-7-3)53-57(65)43-36-32-28-24-20-16-12-8-4/h54-57,62-65H,5-53H2,1-4H3
InChIKeyLRKYXDJJAAYRTN-UHFFFAOYSA-N
XLogP15.63
TPSA121.54 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds56
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001015.73
LogP ≤ 515.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze S-[3-[4-[bis(2-hydroxydodecyl)amino]butanoylsulfanyl]propyl] 4-[bis(2-hydroxydodecyl)amino]butanethioate with MolForge

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Related Compounds

9-S-[4-[bis(2-hydroxydodecyl)amino]butyl] 1-S-[4-[2-hydroxydodecyl(2-hydroxypropyl)amino]butyl] nonanebis(thioate)
CID 163747230
S-[2-[4-[2-[4-[bis(2-hydroxyoctadecyl)amino]butanoylsulfanyl]ethyl]-2,5-dimethylpiperazin-1-yl]ethyl] 4-[bis(2-hydroxyoctadecyl)amino]butanethioate
CID 163227491
S-[3-[4-[bis(2-hydroxydodecyl)amino]butanoylsulfanyl]butan-2-yl] 4-[bis(2-hydroxydodecyl)amino]butanethioate
CID 164829099
S-[2-[4-[2-[5-[bis(2-hydroxydecyl)amino]pentanoylsulfanyl]ethyl]piperazin-1-yl]ethyl] 5-[bis(2-hydroxydecyl)amino]pentanethioate
CID 166078411
bis[2-[bis(2-hydroxydodecyl)amino]ethylsulfanyl]methanone
CID 164846891
4-[bis(2-hydroxyhexadecyl)amino]butanoic acid
CID 176659150
S-[4-[bis(2-hydroxyoctadecyl)amino]butyl] 3-[5-[3-[4-[bis(2-hydroxyoctadecyl)amino]butylsulfanyl]-3-oxopropyl]-3,6-dioxopiperazin-2-yl]propanethioate
CID 167380911
ethane;1-[[(2R)-2-hydroxydodecyl]-pentylamino]dodecan-2-ol
CID 144985798
2-[4-[2-[4-[bis(2-hydroxydecyl)amino]butanoylsulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydecyl)amino]butanoate
CID 166078585
3-[bis(2-hydroxydecyl)amino]propanoic acid
CID 164829125
1-S,4-S-bis[2-[bis(2-hydroxydodecyl)amino]ethyl] (Z)-but-2-enebis(thioate)
CID 164846901
1-S,4-S-bis[2-[bis(2-hydroxytetradecyl)amino]ethyl] (E)-but-2-enebis(thioate)
CID 164846908

Frequently Asked Questions

What is the IUPAC name of S-[3-[4-[bis(2-hydroxydodecyl)amino]butanoylsulfanyl]propyl] 4-[bis(2-hydroxydodecyl)amino]butanethioate?
The IUPAC name of S-[3-[4-[bis(2-hydroxydodecyl)amino]butanoylsulfanyl]propyl] 4-[bis(2-hydroxydodecyl)amino]butanethioate (CID 164829135) is S-[3-[4-[bis(2-hydroxydodecyl)amino]butanoylsulfanyl]propyl] 4-[bis(2-hydroxydodecyl)amino]butanethioate.
What is the SMILES notation for S-[3-[4-[bis(2-hydroxydodecyl)amino]butanoylsulfanyl]propyl] 4-[bis(2-hydroxydodecyl)amino]butanethioate?
The canonical SMILES for S-[3-[4-[bis(2-hydroxydodecyl)amino]butanoylsulfanyl]propyl] 4-[bis(2-hydroxydodecyl)amino]butanethioate is CCCCCCCCCCC(O)CN(CCCC(=O)SCCCSC(=O)CCCN(CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC.
What is the InChIKey of S-[3-[4-[bis(2-hydroxydodecyl)amino]butanoylsulfanyl]propyl] 4-[bis(2-hydroxydodecyl)amino]butanethioate?
The InChIKey is LRKYXDJJAAYRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H118N2O6S2/c1-5-9-13-17-21-25-29-33-40-54(62)50-60(51-55(63)41-34-30-26-22-18-14-10-6-2)46-37-44-58(66)68-48-39-49-69-59(67)45-38-47-61(52-56(64)42-35-31-27-23-19-15-11-7-3)53-57(65)43-36-32-28-24-20-16-12-8-4/h54-57,62-65H,5-53H2,1-4H3.
What are the key properties of S-[3-[4-[bis(2-hydroxydodecyl)amino]butanoylsulfanyl]propyl] 4-[bis(2-hydroxydodecyl)amino]butanethioate?
S-[3-[4-[bis(2-hydroxydodecyl)amino]butanoylsulfanyl]propyl] 4-[bis(2-hydroxydodecyl)amino]butanethioate has a molecular weight of 1015.73 g/mol, XLogP of 15.63, 56 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[4-[bis(2-hydroxydodecyl)amino]butanoylsulfanyl]propyl] 4-[bis(2-hydroxydodecyl)amino]butanethioate is sourced from PubChem (CID 164829135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).