S-[2-[4-[2-[4-[bis(2-hydroxyoctadecyl)amino]butanoylsulfanyl]ethyl]-2,5-dimethylpiperazin-1-yl]ethyl] 4-[bis(2-hydroxyoctadecyl)amino]butanethioate

C90H180N4O6S2 — CID 163227491

IUPACS-[2-[4-[2-[4-[bis(2-hydroxyoctadecyl)amino]butanoylsulfanyl]ethyl]-2,5-dimethylpiperazin-1-yl]ethyl] 4-[bis(2-hydroxyoctadecyl)amino]butanethioate
SMILESCCCCCCCCCCCCCCCCC(O)CN(CCCC(=O)SCCN1CC(C)N(CCSC(=O)CCCN(CC(O)CCCCCCCCCCCCCCCC)CC(O)CCCCCCCCCCCCCCCC)CC1C)CC(O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C90H180N4O6S2/c1-7-11-15-19-23-27-31-35-39-43-47-51-55-59-65-85(95)79-91(80-86(96)66-60-56-52-48-44-40-36-32-28-24-20-16-12-8-2)71-63-69-89(99)101-75-73-93-77-84(6)94(78-83(93)5)74-76-102-90(100)70-64-72-92(81-87(97)67-61-57-53-49-45-41-37-33-29-25-21-17-13-9-3)82-88(98)68-62-58-54-50-46-42-38-34-30-26-22-18-14-10-4/h83-88,95-98H,7-82H2,1-6H3
InChIKeyYQWTXHYIIZIOEK-UHFFFAOYSA-N
MW1478.59 g/mol
LogP24.99
Rot. Bonds82

About S-[2-[4-[2-[4-[bis(2-hydroxyoctadecyl)amino]butanoylsulfanyl]ethyl]-2,5-dimethylpiperazin-1-yl]ethyl] 4-[bis(2-hydroxyoctadecyl)amino]butanethioate

S-[2-[4-[2-[4-[bis(2-hydroxyoctadecyl)amino]butanoylsulfanyl]ethyl]-2,5-dimethylpiperazin-1-yl]ethyl] 4-[bis(2-hydroxyoctadecyl)amino]butanethioate (PubChem CID 163227491) has the molecular formula C90H180N4O6S2 and a molecular weight of 1478.59 g/mol. Its IUPAC name is S-[2-[4-[2-[4-[bis(2-hydroxyoctadecyl)amino]butanoylsulfanyl]ethyl]-2,5-dimethylpiperazin-1-yl]ethyl] 4-[bis(2-hydroxyoctadecyl)amino]butanethioate.

Molecular Properties

Compound NameS-[2-[4-[2-[4-[bis(2-hydroxyoctadecyl)amino]butanoylsulfanyl]ethyl]-2,5-dimethylpiperazin-1-yl]ethyl] 4-[bis(2-hydroxyoctadecyl)amino]butanethioate
PubChem CID163227491
Molecular FormulaC90H180N4O6S2
Molecular Weight1478.59 g/mol
Exact Mass1477.33
IUPAC NameS-[2-[4-[2-[4-[bis(2-hydroxyoctadecyl)amino]butanoylsulfanyl]ethyl]-2,5-dimethylpiperazin-1-yl]ethyl] 4-[bis(2-hydroxyoctadecyl)amino]butanethioate
SMILESCCCCCCCCCCCCCCCCC(O)CN(CCCC(=O)SCCN1CC(C)N(CCSC(=O)CCCN(CC(O)CCCCCCCCCCCCCCCC)CC(O)CCCCCCCCCCCCCCCC)CC1C)CC(O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C90H180N4O6S2/c1-7-11-15-19-23-27-31-35-39-43-47-51-55-59-65-85(95)79-91(80-86(96)66-60-56-52-48-44-40-36-32-28-24-20-16-12-8-2)71-63-69-89(99)101-75-73-93-77-84(6)94(78-83(93)5)74-76-102-90(100)70-64-72-92(81-87(97)67-61-57-53-49-45-41-37-33-29-25-21-17-13-9-3)82-88(98)68-62-58-54-50-46-42-38-34-30-26-22-18-14-10-4/h83-88,95-98H,7-82H2,1-6H3
InChIKeyYQWTXHYIIZIOEK-UHFFFAOYSA-N
XLogP24.99
TPSA128.02 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds82
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001478.59
LogP ≤ 524.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze S-[2-[4-[2-[4-[bis(2-hydroxyoctadecyl)amino]butanoylsulfanyl]ethyl]-2,5-dimethylpiperazin-1-yl]ethyl] 4-[bis(2-hydroxyoctadecyl)amino]butanethioate with MolForge

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Related Compounds

1-[3-[2-[4-[2-[3-[bis(2-hydroxydecyl)amino]propyldisulfanyl]ethyl]-2,5-dimethylpiperazin-1-yl]ethyldisulfanyl]propyl-(2-hydroxynonyl)amino]decan-2-ol
CID 170367275
S-[3-[4-[bis(2-hydroxydodecyl)amino]butanoylsulfanyl]propyl] 4-[bis(2-hydroxydodecyl)amino]butanethioate
CID 164829135
1-[2-[2-[4-[2-[2-[bis(2-hydroxydecyl)amino]ethyldisulfanyl]ethyl]-2,5-dimethylpiperazin-1-yl]ethyldisulfanyl]ethyl-(2-hydroxydecyl)amino]decan-2-ol
CID 163227531
S-[2-[4-[2-[5-[bis(2-hydroxydecyl)amino]pentanoylsulfanyl]ethyl]piperazin-1-yl]ethyl] 5-[bis(2-hydroxydecyl)amino]pentanethioate
CID 166078411
2-[4-[2-[4-[bis(2-hydroxydecyl)amino]butanoylsulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydecyl)amino]butanoate
CID 166078585
9-S-[4-[bis(2-hydroxydodecyl)amino]butyl] 1-S-[4-[2-hydroxydodecyl(2-hydroxypropyl)amino]butyl] nonanebis(thioate)
CID 163747230
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
bis[2-[bis(2-hydroxydodecyl)amino]ethylsulfanyl]methanone
CID 164846891
4-[bis(2-hydroxyhexadecyl)amino]butanoic acid
CID 176659150
ethane;1-[[(2R)-2-hydroxydodecyl]-pentylamino]dodecan-2-ol
CID 144985798
3-[bis(2-hydroxydecyl)amino]propanoic acid
CID 164829125

Frequently Asked Questions

What is the IUPAC name of S-[2-[4-[2-[4-[bis(2-hydroxyoctadecyl)amino]butanoylsulfanyl]ethyl]-2,5-dimethylpiperazin-1-yl]ethyl] 4-[bis(2-hydroxyoctadecyl)amino]butanethioate?
The IUPAC name of 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) is S-[2-[4-[2-[4-[bis(2-hydroxyoctadecyl)amino]butanoylsulfanyl]ethyl]-2,5-dimethylpiperazin-1-yl]ethyl] 4-[bis(2-hydroxyoctadecyl)amino]butanethioate.
What is the SMILES notation for S-[2-[4-[2-[4-[bis(2-hydroxyoctadecyl)amino]butanoylsulfanyl]ethyl]-2,5-dimethylpiperazin-1-yl]ethyl] 4-[bis(2-hydroxyoctadecyl)amino]butanethioate?
The canonical SMILES for S-[2-[4-[2-[4-[bis(2-hydroxyoctadecyl)amino]butanoylsulfanyl]ethyl]-2,5-dimethylpiperazin-1-yl]ethyl] 4-[bis(2-hydroxyoctadecyl)amino]butanethioate is CCCCCCCCCCCCCCCCC(O)CN(CCCC(=O)SCCN1CC(C)N(CCSC(=O)CCCN(CC(O)CCCCCCCCCCCCCCCC)CC(O)CCCCCCCCCCCCCCCC)CC1C)CC(O)CCCCCCCCCCCCCCCC.
What is the InChIKey of S-[2-[4-[2-[4-[bis(2-hydroxyoctadecyl)amino]butanoylsulfanyl]ethyl]-2,5-dimethylpiperazin-1-yl]ethyl] 4-[bis(2-hydroxyoctadecyl)amino]butanethioate?
The InChIKey is YQWTXHYIIZIOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H180N4O6S2/c1-7-11-15-19-23-27-31-35-39-43-47-51-55-59-65-85(95)79-91(80-86(96)66-60-56-52-48-44-40-36-32-28-24-20-16-12-8-2)71-63-69-89(99)101-75-73-93-77-84(6)94(78-83(93)5)74-76-102-90(100)70-64-72-92(81-87(97)67-61-57-53-49-45-41-37-33-29-25-21-17-13-9-3)82-88(98)68-62-58-54-50-46-42-38-34-30-26-22-18-14-10-4/h83-88,95-98H,7-82H2,1-6H3.
What are the key properties of S-[2-[4-[2-[4-[bis(2-hydroxyoctadecyl)amino]butanoylsulfanyl]ethyl]-2,5-dimethylpiperazin-1-yl]ethyl] 4-[bis(2-hydroxyoctadecyl)amino]butanethioate?
S-[2-[4-[2-[4-[bis(2-hydroxyoctadecyl)amino]butanoylsulfanyl]ethyl]-2,5-dimethylpiperazin-1-yl]ethyl] 4-[bis(2-hydroxyoctadecyl)amino]butanethioate has a molecular weight of 1478.59 g/mol, XLogP of 24.99, 82 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[4-[2-[4-[bis(2-hydroxyoctadecyl)amino]butanoylsulfanyl]ethyl]-2,5-dimethylpiperazin-1-yl]ethyl] 4-[bis(2-hydroxyoctadecyl)amino]butanethioate is sourced from PubChem (CID 163227491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).