3,6-bis[2-[2-[bis(2-hydroxyoctyl)amino]ethoxy]ethyl]piperazine-2,5-dione

C44H88N4O8 — CID 167380831

IUPAC3,6-bis[2-[2-[bis(2-hydroxyoctyl)amino]ethoxy]ethyl]piperazine-2,5-dione
SMILESCCCCCCC(O)CN(CCOCCC1NC(=O)C(CCOCCN(CC(O)CCCCCC)CC(O)CCCCCC)NC1=O)CC(O)CCCCCC
InChIInChI=1S/C44H88N4O8/c1-5-9-13-17-21-37(49)33-47(34-38(50)22-18-14-10-6-2)27-31-55-29-25-41-43(53)46-42(44(54)45-41)26-30-56-32-28-48(35-39(51)23-19-15-11-7-3)36-40(52)24-20-16-12-8-4/h37-42,49-52H,5-36H2,1-4H3,(H,45,54)(H,46,53)
InChIKeyROGFMJLVSGKAIM-UHFFFAOYSA-N
MW801.21 g/mol
LogP5.71
Rot. Bonds40

About 3,6-bis[2-[2-[bis(2-hydroxyoctyl)amino]ethoxy]ethyl]piperazine-2,5-dione

3,6-bis[2-[2-[bis(2-hydroxyoctyl)amino]ethoxy]ethyl]piperazine-2,5-dione (PubChem CID 167380831) has the molecular formula C44H88N4O8 and a molecular weight of 801.21 g/mol. Its IUPAC name is 3,6-bis[2-[2-[bis(2-hydroxyoctyl)amino]ethoxy]ethyl]piperazine-2,5-dione.

Molecular Properties

Compound Name3,6-bis[2-[2-[bis(2-hydroxyoctyl)amino]ethoxy]ethyl]piperazine-2,5-dione
PubChem CID167380831
Molecular FormulaC44H88N4O8
Molecular Weight801.21 g/mol
Exact Mass800.66
IUPAC Name3,6-bis[2-[2-[bis(2-hydroxyoctyl)amino]ethoxy]ethyl]piperazine-2,5-dione
SMILESCCCCCCC(O)CN(CCOCCC1NC(=O)C(CCOCCN(CC(O)CCCCCC)CC(O)CCCCCC)NC1=O)CC(O)CCCCCC
InChIInChI=1S/C44H88N4O8/c1-5-9-13-17-21-37(49)33-47(34-38(50)22-18-14-10-6-2)27-31-55-29-25-41-43(53)46-42(44(54)45-41)26-30-56-32-28-48(35-39(51)23-19-15-11-7-3)36-40(52)24-20-16-12-8-4/h37-42,49-52H,5-36H2,1-4H3,(H,45,54)(H,46,53)
InChIKeyROGFMJLVSGKAIM-UHFFFAOYSA-N
XLogP5.71
TPSA164.06 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds40
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500801.21
LogP ≤ 55.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[2-[4-[bis(2-hydroxydecyl)amino]butanoyloxy]ethyl]-3,6-dioxopiperazin-2-yl]ethyl 4-[bis(2-hydroxydecyl)amino]butanoate
CID 153315865
(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
(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
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
3,6-bis[[2-[bis(2-hydroxyhexadecyl)amino]ethyldisulfanyl]methyl]piperazine-2,5-dione
CID 167380850
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
(3R,6R)-3,6-bis[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]piperazine-2,5-dione;(2,5-dioxopyrrolidin-1-yl) (2R)-2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoate
CID 158717969
2-ethylhexyl 7-[4-[5-[4-[bis[7-(2-ethylhexoxy)-2-hydroxy-7-oxoheptyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butyl-[7-(2-ethylhexoxy)-2-hydroxy-7-oxoheptyl]amino]-6-hydroxyheptanoate
CID 171080433
ethane;1-[[(2R)-2-hydroxydodecyl]-pentylamino]dodecan-2-ol
CID 144985798
1-[3-[[3,5-bis[3-[bis(2-hydroxydodecyl)amino]propoxymethyl]phenyl]methoxy]propyl-(2-hydroxydodecyl)amino]dodecan-2-ol
CID 171658636
6-[4-[bis(2-hydroxypentadecyl)amino]butyl]-1-(2-hydroxypentadecyl)-3-[4-[2-hydroxypentadecyl(2-methylpentadecyl)amino]butyl]piperazine-2,5-dione;3-[4-[bis(2-hydroxypentadecyl)amino]butyl]-6-[4-[2-hydroxypentadecyl(2-methylpentadecyl)amino]butyl]piperazine-2,5-dione;6-[4-[bis(2-hydroxytetradecyl)amino]butyl]-3-[4-[2-hydroxypropyl(2-methyltetradecyl)amino]butyl]-1-(2-hydroxytetradecyl)piperazine-2,5-dione
CID 157070862
1-[butyl(decoxymethyl)amino]dodecan-2-ol
CID 170126439

Frequently Asked Questions

What is the IUPAC name of 3,6-bis[2-[2-[bis(2-hydroxyoctyl)amino]ethoxy]ethyl]piperazine-2,5-dione?
The IUPAC name of 3,6-bis[2-[2-[bis(2-hydroxyoctyl)amino]ethoxy]ethyl]piperazine-2,5-dione (CID 167380831) is 3,6-bis[2-[2-[bis(2-hydroxyoctyl)amino]ethoxy]ethyl]piperazine-2,5-dione.
What is the SMILES notation for 3,6-bis[2-[2-[bis(2-hydroxyoctyl)amino]ethoxy]ethyl]piperazine-2,5-dione?
The canonical SMILES for 3,6-bis[2-[2-[bis(2-hydroxyoctyl)amino]ethoxy]ethyl]piperazine-2,5-dione is CCCCCCC(O)CN(CCOCCC1NC(=O)C(CCOCCN(CC(O)CCCCCC)CC(O)CCCCCC)NC1=O)CC(O)CCCCCC.
What is the InChIKey of 3,6-bis[2-[2-[bis(2-hydroxyoctyl)amino]ethoxy]ethyl]piperazine-2,5-dione?
The InChIKey is ROGFMJLVSGKAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H88N4O8/c1-5-9-13-17-21-37(49)33-47(34-38(50)22-18-14-10-6-2)27-31-55-29-25-41-43(53)46-42(44(54)45-41)26-30-56-32-28-48(35-39(51)23-19-15-11-7-3)36-40(52)24-20-16-12-8-4/h37-42,49-52H,5-36H2,1-4H3,(H,45,54)(H,46,53).
What are the key properties of 3,6-bis[2-[2-[bis(2-hydroxyoctyl)amino]ethoxy]ethyl]piperazine-2,5-dione?
3,6-bis[2-[2-[bis(2-hydroxyoctyl)amino]ethoxy]ethyl]piperazine-2,5-dione has a molecular weight of 801.21 g/mol, XLogP of 5.71, 40 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis[2-[2-[bis(2-hydroxyoctyl)amino]ethoxy]ethyl]piperazine-2,5-dione is sourced from PubChem (CID 167380831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).