1-[2-[2-[2-[bis(2-hydroxydodecyl)amino]ethyl]piperazin-1-yl]ethylamino]dodecan-2-ol

C44H92N4O3 — CID 175879951

IUPAC1-[2-[2-[2-[bis(2-hydroxydodecyl)amino]ethyl]piperazin-1-yl]ethylamino]dodecan-2-ol
SMILESCCCCCCCCCCC(O)CNCCN1CCNCC1CCN(CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC
InChIInChI=1S/C44H92N4O3/c1-4-7-10-13-16-19-22-25-28-42(49)38-46-33-36-48-35-32-45-37-41(48)31-34-47(39-43(50)29-26-23-20-17-14-11-8-5-2)40-44(51)30-27-24-21-18-15-12-9-6-3/h41-46,49-51H,4-40H2,1-3H3
InChIKeyUTBZOKMXCKLIAE-UHFFFAOYSA-N
MW725.24 g/mol
LogP9.22
Rot. Bonds39

About 1-[2-[2-[2-[bis(2-hydroxydodecyl)amino]ethyl]piperazin-1-yl]ethylamino]dodecan-2-ol

1-[2-[2-[2-[bis(2-hydroxydodecyl)amino]ethyl]piperazin-1-yl]ethylamino]dodecan-2-ol (PubChem CID 175879951) has the molecular formula C44H92N4O3 and a molecular weight of 725.24 g/mol. Its IUPAC name is 1-[2-[2-[2-[bis(2-hydroxydodecyl)amino]ethyl]piperazin-1-yl]ethylamino]dodecan-2-ol.

Molecular Properties

Compound Name1-[2-[2-[2-[bis(2-hydroxydodecyl)amino]ethyl]piperazin-1-yl]ethylamino]dodecan-2-ol
PubChem CID175879951
Molecular FormulaC44H92N4O3
Molecular Weight725.24 g/mol
Exact Mass724.72
IUPAC Name1-[2-[2-[2-[bis(2-hydroxydodecyl)amino]ethyl]piperazin-1-yl]ethylamino]dodecan-2-ol
SMILESCCCCCCCCCCC(O)CNCCN1CCNCC1CCN(CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC
InChIInChI=1S/C44H92N4O3/c1-4-7-10-13-16-19-22-25-28-42(49)38-46-33-36-48-35-32-45-37-41(48)31-34-47(39-43(50)29-26-23-20-17-14-11-8-5-2)40-44(51)30-27-24-21-18-15-12-9-6-3/h41-46,49-51H,4-40H2,1-3H3
InChIKeyUTBZOKMXCKLIAE-UHFFFAOYSA-N
XLogP9.22
TPSA91.23 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds39
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.24
LogP ≤ 59.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[4-[2-[2-[bis(2-hydroxydodecyl)amino]ethyl-(2-hydroxydodecyl)amino]ethyl]piperazin-1-yl]ethylamino]dodecan-2-ol
CID 155677711
1-[2-[2-(2-hydroxydecylamino)ethyl-[2-(2-hydroxydodecylamino)ethyl]amino]ethylamino]dodecan-2-ol
CID 162485170
2-(1-octadecylpiperazin-2-yl)ethane-1,1-diol
CID 22483611
(2R)-1-[2-[[(2R)-2-hydroxydodecyl]amino]ethylamino]dodecan-2-ol
CID 25129899
1-[2-[2-[2-[ethyl-[2-(2-hydroxydodecylamino)ethyl]amino]ethylamino]ethyl-(3-hydroxytridecyl)amino]ethyl-(2-hydroxydodecyl)amino]tridecan-2-ol
CID 167218584
1-[2-hydroxydodecyl-[2-[2-hydroxydodecyl-[2-[4-[2-[2-hydroxydodecyl(2-hydroxyundecyl)amino]ethyl]piperazin-1-yl]ethyl]amino]ethyl]amino]tetradecan-2-ol
CID 163496629
1-[2-[2-[2-(2-hydroxytetradecylamino)ethylamino]ethylamino]ethylamino]tetradecan-2-ol
CID 46200429
1-[6-(2-hydroxytetradecylamino)hexylamino]tetradecan-2-ol
CID 21332395
1-(hexadecylamino)undecan-2-ol
CID 50915787
ethane;1-[[(2R)-2-hydroxydodecyl]-pentylamino]dodecan-2-ol
CID 144985798
1-[7-(2-hydroxyheptylamino)heptylamino]heptan-2-ol
CID 21332422
1-(propylamino)hexadecan-2-ol
CID 88695975

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-[bis(2-hydroxydodecyl)amino]ethyl]piperazin-1-yl]ethylamino]dodecan-2-ol?
The IUPAC name of 1-[2-[2-[2-[bis(2-hydroxydodecyl)amino]ethyl]piperazin-1-yl]ethylamino]dodecan-2-ol (CID 175879951) is 1-[2-[2-[2-[bis(2-hydroxydodecyl)amino]ethyl]piperazin-1-yl]ethylamino]dodecan-2-ol.
What is the SMILES notation for 1-[2-[2-[2-[bis(2-hydroxydodecyl)amino]ethyl]piperazin-1-yl]ethylamino]dodecan-2-ol?
The canonical SMILES for 1-[2-[2-[2-[bis(2-hydroxydodecyl)amino]ethyl]piperazin-1-yl]ethylamino]dodecan-2-ol is CCCCCCCCCCC(O)CNCCN1CCNCC1CCN(CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC.
What is the InChIKey of 1-[2-[2-[2-[bis(2-hydroxydodecyl)amino]ethyl]piperazin-1-yl]ethylamino]dodecan-2-ol?
The InChIKey is UTBZOKMXCKLIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H92N4O3/c1-4-7-10-13-16-19-22-25-28-42(49)38-46-33-36-48-35-32-45-37-41(48)31-34-47(39-43(50)29-26-23-20-17-14-11-8-5-2)40-44(51)30-27-24-21-18-15-12-9-6-3/h41-46,49-51H,4-40H2,1-3H3.
What are the key properties of 1-[2-[2-[2-[bis(2-hydroxydodecyl)amino]ethyl]piperazin-1-yl]ethylamino]dodecan-2-ol?
1-[2-[2-[2-[bis(2-hydroxydodecyl)amino]ethyl]piperazin-1-yl]ethylamino]dodecan-2-ol has a molecular weight of 725.24 g/mol, XLogP of 9.22, 39 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-[bis(2-hydroxydodecyl)amino]ethyl]piperazin-1-yl]ethylamino]dodecan-2-ol is sourced from PubChem (CID 175879951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).