3,6-bis[[2-[bis(2-hydroxyhexadecyl)amino]ethyldisulfanyl]methyl]piperazine-2,5-dione

C74H148N4O6S4 — CID 167380850

IUPAC3,6-bis[[2-[bis(2-hydroxyhexadecyl)amino]ethyldisulfanyl]methyl]piperazine-2,5-dione
SMILESCCCCCCCCCCCCCCC(O)CN(CCSSCC1NC(=O)C(CSSCCN(CC(O)CCCCCCCCCCCCCC)CC(O)CCCCCCCCCCCCCC)NC1=O)CC(O)CCCCCCCCCCCCCC
InChIInChI=1S/C74H148N4O6S4/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-67(79)61-77(62-68(80)54-50-46-42-38-34-30-26-22-18-14-10-6-2)57-59-85-87-65-71-73(83)76-72(74(84)75-71)66-88-86-60-58-78(63-69(81)55-51-47-43-39-35-31-27-23-19-15-11-7-3)64-70(82)56-52-48-44-40-36-32-28-24-20-16-12-8-4/h67-72,79-82H,5-66H2,1-4H3,(H,75,84)(H,76,83)
InChIKeySLPZQGOTHNZRGK-UHFFFAOYSA-N
MW1318.29 g/mol
LogP20.14
Rot. Bonds72

About 3,6-bis[[2-[bis(2-hydroxyhexadecyl)amino]ethyldisulfanyl]methyl]piperazine-2,5-dione

3,6-bis[[2-[bis(2-hydroxyhexadecyl)amino]ethyldisulfanyl]methyl]piperazine-2,5-dione (PubChem CID 167380850) has the molecular formula C74H148N4O6S4 and a molecular weight of 1318.29 g/mol. Its IUPAC name is 3,6-bis[[2-[bis(2-hydroxyhexadecyl)amino]ethyldisulfanyl]methyl]piperazine-2,5-dione.

Molecular Properties

Compound Name3,6-bis[[2-[bis(2-hydroxyhexadecyl)amino]ethyldisulfanyl]methyl]piperazine-2,5-dione
PubChem CID167380850
Molecular FormulaC74H148N4O6S4
Molecular Weight1318.29 g/mol
Exact Mass1317.03
IUPAC Name3,6-bis[[2-[bis(2-hydroxyhexadecyl)amino]ethyldisulfanyl]methyl]piperazine-2,5-dione
SMILESCCCCCCCCCCCCCCC(O)CN(CCSSCC1NC(=O)C(CSSCCN(CC(O)CCCCCCCCCCCCCC)CC(O)CCCCCCCCCCCCCC)NC1=O)CC(O)CCCCCCCCCCCCCC
InChIInChI=1S/C74H148N4O6S4/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-67(79)61-77(62-68(80)54-50-46-42-38-34-30-26-22-18-14-10-6-2)57-59-85-87-65-71-73(83)76-72(74(84)75-71)66-88-86-60-58-78(63-69(81)55-51-47-43-39-35-31-27-23-19-15-11-7-3)64-70(82)56-52-48-44-40-36-32-28-24-20-16-12-8-4/h67-72,79-82H,5-66H2,1-4H3,(H,75,84)(H,76,83)
InChIKeySLPZQGOTHNZRGK-UHFFFAOYSA-N
XLogP20.14
TPSA145.60 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds72
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001318.29
LogP ≤ 520.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3,6-bis[[2-[bis(2-hydroxyhexadecyl)amino]ethyldisulfanyl]methyl]piperazine-2,5-dione with MolForge

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Related Compounds

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
(3S,6R)-3-[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]-6-[4-[[(2S)-2-hydroxydodecyl]-[(2S)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione
CID 118603390
3,6-bis[2-[2-[bis(2-hydroxyoctyl)amino]ethoxy]ethyl]piperazine-2,5-dione
CID 167380831
(3S,6R)-3-[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]-6-[4-[[(2R)-2-hydroxydodecyl]-[(2R)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione
CID 118603384
2-[5-[2-[4-[bis(2-hydroxydecyl)amino]butanoyloxy]ethyl]-3,6-dioxopiperazin-2-yl]ethyl 4-[bis(2-hydroxydecyl)amino]butanoate
CID 153315865
bis[2-[bis(2-hydroxydodecyl)amino]ethylsulfanyl]methanone
CID 164846891
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-[4-[bis(2-hydroxydodecyl)amino]butyl] 2-[5-[2-[4-[bis(2-hydroxydodecyl)amino]butylsulfanyl]-2-oxoethyl]-6-oxopiperazin-2-yl]ethanethioate
CID 156683815
ethane;1-[[(2R)-2-hydroxydodecyl]-pentylamino]dodecan-2-ol
CID 144985798
3,6-bis[4-[bis(2-hydroxyundecyl)amino]butyl]-1-(2-hydroxyundecyl)piperazine-2,5-dione;3,6-bis[4-[bis(2-hydroxyundecyl)amino]butyl]piperazine-2,5-dione
CID 161002403
1-S,4-S-bis[2-[bis(2-hydroxytetradecyl)amino]ethyl] benzene-1,4-dicarbothioate
CID 164846892
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 3,6-bis[[2-[bis(2-hydroxyhexadecyl)amino]ethyldisulfanyl]methyl]piperazine-2,5-dione?
The IUPAC name of 3,6-bis[[2-[bis(2-hydroxyhexadecyl)amino]ethyldisulfanyl]methyl]piperazine-2,5-dione (CID 167380850) is 3,6-bis[[2-[bis(2-hydroxyhexadecyl)amino]ethyldisulfanyl]methyl]piperazine-2,5-dione.
What is the SMILES notation for 3,6-bis[[2-[bis(2-hydroxyhexadecyl)amino]ethyldisulfanyl]methyl]piperazine-2,5-dione?
The canonical SMILES for 3,6-bis[[2-[bis(2-hydroxyhexadecyl)amino]ethyldisulfanyl]methyl]piperazine-2,5-dione is CCCCCCCCCCCCCCC(O)CN(CCSSCC1NC(=O)C(CSSCCN(CC(O)CCCCCCCCCCCCCC)CC(O)CCCCCCCCCCCCCC)NC1=O)CC(O)CCCCCCCCCCCCCC.
What is the InChIKey of 3,6-bis[[2-[bis(2-hydroxyhexadecyl)amino]ethyldisulfanyl]methyl]piperazine-2,5-dione?
The InChIKey is SLPZQGOTHNZRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H148N4O6S4/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-67(79)61-77(62-68(80)54-50-46-42-38-34-30-26-22-18-14-10-6-2)57-59-85-87-65-71-73(83)76-72(74(84)75-71)66-88-86-60-58-78(63-69(81)55-51-47-43-39-35-31-27-23-19-15-11-7-3)64-70(82)56-52-48-44-40-36-32-28-24-20-16-12-8-4/h67-72,79-82H,5-66H2,1-4H3,(H,75,84)(H,76,83).
What are the key properties of 3,6-bis[[2-[bis(2-hydroxyhexadecyl)amino]ethyldisulfanyl]methyl]piperazine-2,5-dione?
3,6-bis[[2-[bis(2-hydroxyhexadecyl)amino]ethyldisulfanyl]methyl]piperazine-2,5-dione has a molecular weight of 1318.29 g/mol, XLogP of 20.14, 72 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis[[2-[bis(2-hydroxyhexadecyl)amino]ethyldisulfanyl]methyl]piperazine-2,5-dione is sourced from PubChem (CID 167380850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).