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

C123H246N8O13 — CID 161002403

IUPAC3,6-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
SMILESCCCCCCCCCC(O)CN(CCCCC1NC(=O)C(CCCCN(CC(O)CCCCCCCCC)CC(O)CCCCCCCCC)N(CC(O)CCCCCCCCC)C1=O)CC(O)CCCCCCCCC.CCCCCCCCCC(O)CN(CCCCC1NC(=O)C(CCCCN(CC(O)CCCCCCCCC)CC(O)CCCCCCCCC)NC1=O)CC(O)CCCCCCCCC
InChIInChI=1S/C67H134N4O7.C56H112N4O6/c1-6-11-16-21-26-31-36-45-59(72)54-69(55-60(73)46-37-32-27-22-17-12-7-2)52-43-41-50-64-67(78)71(58-63(76)49-40-35-30-25-20-15-10-5)65(66(77)68-64)51-42-44-53-70(56-61(74)47-38-33-28-23-18-13-8-3)57-62(75)48-39-34-29-24-19-14-9-4;1-5-9-13-17-21-25-29-37-49(61)45-59(46-50(62)38-30-26-22-18-14-10-6-2)43-35-33-41-53-55(65)58-54(56(66)57-53)42-34-36-44-60(47-51(63)39-31-27-23-19-15-11-7-3)48-52(64)40-32-28-24-20-16-12-8-4/h59-65,72-76H,6-58H2,1-5H3,(H,68,77);49-54,61-64H,5-48H2,1-4H3,(H,57,66)(H,58,65)
InChIKeyTWBBNOVSLDUSAP-UHFFFAOYSA-N
MW2045.36 g/mol
LogP27.06
Rot. Bonds110

About 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

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 (PubChem CID 161002403) has the molecular formula C123H246N8O13 and a molecular weight of 2045.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,6-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
PubChem CID161002403
Molecular FormulaC123H246N8O13
Molecular Weight2045.36 g/mol
Exact Mass2043.88
IUPAC Name3,6-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
SMILESCCCCCCCCCC(O)CN(CCCCC1NC(=O)C(CCCCN(CC(O)CCCCCCCCC)CC(O)CCCCCCCCC)N(CC(O)CCCCCCCCC)C1=O)CC(O)CCCCCCCCC.CCCCCCCCCC(O)CN(CCCCC1NC(=O)C(CCCCN(CC(O)CCCCCCCCC)CC(O)CCCCCCCCC)NC1=O)CC(O)CCCCCCCCC
InChIInChI=1S/C67H134N4O7.C56H112N4O6/c1-6-11-16-21-26-31-36-45-59(72)54-69(55-60(73)46-37-32-27-22-17-12-7-2)52-43-41-50-64-67(78)71(58-63(76)49-40-35-30-25-20-15-10-5)65(66(77)68-64)51-42-44-53-70(56-61(74)47-38-33-28-23-18-13-8-3)57-62(75)48-39-34-29-24-19-14-9-4;1-5-9-13-17-21-25-29-37-49(61)45-59(46-50(62)38-30-26-22-18-14-10-6-2)43-35-33-41-53-55(65)58-54(56(66)57-53)42-34-36-44-60(47-51(63)39-31-27-23-19-15-11-7-3)48-52(64)40-32-28-24-20-16-12-8-4/h59-65,72-76H,6-58H2,1-5H3,(H,68,77);49-54,61-64H,5-48H2,1-4H3,(H,57,66)(H,58,65)
InChIKeyTWBBNOVSLDUSAP-UHFFFAOYSA-N
XLogP27.06
TPSA302.64 Ų
H-Bond Donors12
H-Bond Acceptors17
Rotatable Bonds110
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002045.36
LogP ≤ 527.06
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
(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
2-[5-[2-[4-[bis(2-hydroxydecyl)amino]butanoyloxy]ethyl]-3,6-dioxopiperazin-2-yl]ethyl 4-[bis(2-hydroxydecyl)amino]butanoate
CID 153315865
(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
3,6-bis[2-[2-[bis(2-hydroxyoctyl)amino]ethoxy]ethyl]piperazine-2,5-dione
CID 167380831
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
3-[4-[bis(2-hydroxydodecyl)amino]butyl]-6-decyl-4-(2-hydroxydodecyl)morpholin-2-one
CID 71555935
3-[4-[bis[(Z)-2-hydroxyhept-4-enyl]amino]butyl]-6-[4-[[(Z)-2-hydroxyhept-4-enyl]-[(Z)-2-hydroxytridec-4-enyl]amino]butyl]piperazine-2,5-dione
CID 161055103
3,6-bis[[2-[bis(2-hydroxyhexadecyl)amino]ethyldisulfanyl]methyl]piperazine-2,5-dione
CID 167380850
ethane;1-[[(2R)-2-hydroxydodecyl]-pentylamino]dodecan-2-ol
CID 144985798

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCC(O)CN(CCCCC1NC(=O)C(CCCCN(CC(O)CCCCCCCCC)CC(O)CCCCCCCCC)N(CC(O)CCCCCCCCC)C1=O)CC(O)CCCCCCCCC.CCCCCCCCCC(O)CN(CCCCC1NC(=O)C(CCCCN(CC(O)CCCCCCCCC)CC(O)CCCCCCCCC)NC1=O)CC(O)CCCCCCCCC.
What is the InChIKey of 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?
The InChIKey is TWBBNOVSLDUSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H134N4O7.C56H112N4O6/c1-6-11-16-21-26-31-36-45-59(72)54-69(55-60(73)46-37-32-27-22-17-12-7-2)52-43-41-50-64-67(78)71(58-63(76)49-40-35-30-25-20-15-10-5)65(66(77)68-64)51-42-44-53-70(56-61(74)47-38-33-28-23-18-13-8-3)57-62(75)48-39-34-29-24-19-14-9-4;1-5-9-13-17-21-25-29-37-49(61)45-59(46-50(62)38-30-26-22-18-14-10-6-2)43-35-33-41-53-55(65)58-54(56(66)57-53)42-34-36-44-60(47-51(63)39-31-27-23-19-15-11-7-3)48-52(64)40-32-28-24-20-16-12-8-4/h59-65,72-76H,6-58H2,1-5H3,(H,68,77);49-54,61-64H,5-48H2,1-4H3,(H,57,66)(H,58,65).
What are the key properties of 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?
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 has a molecular weight of 2045.36 g/mol, XLogP of 27.06, 110 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161002403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).