9-S-[4-[bis(2-hydroxydodecyl)amino]butyl] 1-S-[4-[2-hydroxydodecyl(2-hydroxypropyl)amino]butyl] nonanebis(thioate)

C56H112N2O6S2 — CID 163747230

IUPAC9-S-[4-[bis(2-hydroxydodecyl)amino]butyl] 1-S-[4-[2-hydroxydodecyl(2-hydroxypropyl)amino]butyl] nonanebis(thioate)
SMILESCCCCCCCCCCC(O)CN(CCCCSC(=O)CCCCCCCC(=O)SCCCCN(CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC)CC(C)O
InChIInChI=1S/C56H112N2O6S2/c1-5-8-11-14-17-20-24-29-38-52(60)48-57(47-51(4)59)43-34-36-45-65-55(63)41-32-27-23-28-33-42-56(64)66-46-37-35-44-58(49-53(61)39-30-25-21-18-15-12-9-6-2)50-54(62)40-31-26-22-19-16-13-10-7-3/h51-54,59-62H,5-50H2,1-4H3
InChIKeyLMXGROLEJGCURU-UHFFFAOYSA-N
MW973.65 g/mol
LogP14.46
Rot. Bonds53

About 9-S-[4-[bis(2-hydroxydodecyl)amino]butyl] 1-S-[4-[2-hydroxydodecyl(2-hydroxypropyl)amino]butyl] nonanebis(thioate)

9-S-[4-[bis(2-hydroxydodecyl)amino]butyl] 1-S-[4-[2-hydroxydodecyl(2-hydroxypropyl)amino]butyl] nonanebis(thioate) (PubChem CID 163747230) has the molecular formula C56H112N2O6S2 and a molecular weight of 973.65 g/mol. Its IUPAC name is 9-S-[4-[bis(2-hydroxydodecyl)amino]butyl] 1-S-[4-[2-hydroxydodecyl(2-hydroxypropyl)amino]butyl] nonanebis(thioate).

Molecular Properties

Compound Name9-S-[4-[bis(2-hydroxydodecyl)amino]butyl] 1-S-[4-[2-hydroxydodecyl(2-hydroxypropyl)amino]butyl] nonanebis(thioate)
PubChem CID163747230
Molecular FormulaC56H112N2O6S2
Molecular Weight973.65 g/mol
Exact Mass972.80
IUPAC Name9-S-[4-[bis(2-hydroxydodecyl)amino]butyl] 1-S-[4-[2-hydroxydodecyl(2-hydroxypropyl)amino]butyl] nonanebis(thioate)
SMILESCCCCCCCCCCC(O)CN(CCCCSC(=O)CCCCCCCC(=O)SCCCCN(CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC)CC(C)O
InChIInChI=1S/C56H112N2O6S2/c1-5-8-11-14-17-20-24-29-38-52(60)48-57(47-51(4)59)43-34-36-45-65-55(63)41-32-27-23-28-33-42-56(64)66-46-37-35-44-58(49-53(61)39-30-25-21-18-15-12-9-6-2)50-54(62)40-31-26-22-19-16-13-10-7-3/h51-54,59-62H,5-50H2,1-4H3
InChIKeyLMXGROLEJGCURU-UHFFFAOYSA-N
XLogP14.46
TPSA121.54 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds53
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500973.65
LogP ≤ 514.46
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'}

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Related Compounds

S-[3-[4-[bis(2-hydroxydodecyl)amino]butanoylsulfanyl]propyl] 4-[bis(2-hydroxydodecyl)amino]butanethioate
CID 164829135
S-[2-[4-[2-[5-[bis(2-hydroxydecyl)amino]pentanoylsulfanyl]ethyl]piperazin-1-yl]ethyl] 5-[bis(2-hydroxydecyl)amino]pentanethioate
CID 166078411
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
S-[3-[4-[bis(2-hydroxydodecyl)amino]butanoylsulfanyl]butan-2-yl] 4-[bis(2-hydroxydodecyl)amino]butanethioate
CID 164829099
ethane;1-[[(2R)-2-hydroxydodecyl]-pentylamino]dodecan-2-ol
CID 144985798
bis[2-[bis(2-hydroxydodecyl)amino]ethylsulfanyl]methanone
CID 164846891
(2S)-1-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]dodecan-2-ol
CID 129387119
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
1-[2-hydroxyethyl(2-hydroxypropyl)amino]decan-2-ol
CID 155427539
1-[3-(dimethylamino)propyl-(2-hydroxyoctadecyl)amino]nonadecan-2-ol
CID 86567590
(3S,6R)-3-[4-[bis(2-hydroxydodecyl)amino]butyl]-6-ethyl-10-[2-hydroxydodecyl(2-hydroxypropyl)amino]decane-2,5-dione
CID 159592556
4-[bis(2-hydroxyhexadecyl)amino]butanoic acid
CID 176659150

Frequently Asked Questions

What is the IUPAC name of 9-S-[4-[bis(2-hydroxydodecyl)amino]butyl] 1-S-[4-[2-hydroxydodecyl(2-hydroxypropyl)amino]butyl] nonanebis(thioate)?
The IUPAC name of 9-S-[4-[bis(2-hydroxydodecyl)amino]butyl] 1-S-[4-[2-hydroxydodecyl(2-hydroxypropyl)amino]butyl] nonanebis(thioate) (CID 163747230) is 9-S-[4-[bis(2-hydroxydodecyl)amino]butyl] 1-S-[4-[2-hydroxydodecyl(2-hydroxypropyl)amino]butyl] nonanebis(thioate).
What is the SMILES notation for 9-S-[4-[bis(2-hydroxydodecyl)amino]butyl] 1-S-[4-[2-hydroxydodecyl(2-hydroxypropyl)amino]butyl] nonanebis(thioate)?
The canonical SMILES for 9-S-[4-[bis(2-hydroxydodecyl)amino]butyl] 1-S-[4-[2-hydroxydodecyl(2-hydroxypropyl)amino]butyl] nonanebis(thioate) is CCCCCCCCCCC(O)CN(CCCCSC(=O)CCCCCCCC(=O)SCCCCN(CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC)CC(C)O.
What is the InChIKey of 9-S-[4-[bis(2-hydroxydodecyl)amino]butyl] 1-S-[4-[2-hydroxydodecyl(2-hydroxypropyl)amino]butyl] nonanebis(thioate)?
The InChIKey is LMXGROLEJGCURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H112N2O6S2/c1-5-8-11-14-17-20-24-29-38-52(60)48-57(47-51(4)59)43-34-36-45-65-55(63)41-32-27-23-28-33-42-56(64)66-46-37-35-44-58(49-53(61)39-30-25-21-18-15-12-9-6-2)50-54(62)40-31-26-22-19-16-13-10-7-3/h51-54,59-62H,5-50H2,1-4H3.
What are the key properties of 9-S-[4-[bis(2-hydroxydodecyl)amino]butyl] 1-S-[4-[2-hydroxydodecyl(2-hydroxypropyl)amino]butyl] nonanebis(thioate)?
9-S-[4-[bis(2-hydroxydodecyl)amino]butyl] 1-S-[4-[2-hydroxydodecyl(2-hydroxypropyl)amino]butyl] nonanebis(thioate) has a molecular weight of 973.65 g/mol, XLogP of 14.46, 53 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-S-[4-[bis(2-hydroxydodecyl)amino]butyl] 1-S-[4-[2-hydroxydodecyl(2-hydroxypropyl)amino]butyl] nonanebis(thioate) is sourced from PubChem (CID 163747230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).