1-[4-[2-[2-[2-[bis(2-hydroxydodecyl)amino]ethyl-(2-hydroxydodecyl)amino]ethyl-(1-hydroxyundecyl)amino]ethyl]piperazin-1-yl]dodecan-2-ol

C69H143N5O5 — CID 91430830

IUPAC1-[4-[2-[2-[2-[bis(2-hydroxydodecyl)amino]ethyl-(2-hydroxydodecyl)amino]ethyl-(1-hydroxyundecyl)amino]ethyl]piperazin-1-yl]dodecan-2-ol
SMILESCCCCCCCCCCC(O)CN1CCN(CCN(CCN(CCN(CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC)C(O)CCCCCCCCCC)CC1
InChIInChI=1S/C69H143N5O5/c1-6-11-16-21-26-31-36-41-46-65(75)61-71-53-51-70(52-54-71)57-59-74(69(79)50-45-40-35-30-25-20-15-10-5)60-58-72(62-66(76)47-42-37-32-27-22-17-12-7-2)55-56-73(63-67(77)48-43-38-33-28-23-18-13-8-3)64-68(78)49-44-39-34-29-24-19-14-9-4/h65-69,75-79H,6-64H2,1-5H3
InChIKeyHDSVSHZSFSPQOW-UHFFFAOYSA-N
MW1122.93 g/mol
LogP15.93
Rot. Bonds63

About 1-[4-[2-[2-[2-[bis(2-hydroxydodecyl)amino]ethyl-(2-hydroxydodecyl)amino]ethyl-(1-hydroxyundecyl)amino]ethyl]piperazin-1-yl]dodecan-2-ol

1-[4-[2-[2-[2-[bis(2-hydroxydodecyl)amino]ethyl-(2-hydroxydodecyl)amino]ethyl-(1-hydroxyundecyl)amino]ethyl]piperazin-1-yl]dodecan-2-ol (PubChem CID 91430830) has the molecular formula C69H143N5O5 and a molecular weight of 1122.93 g/mol. Its IUPAC name is 1-[4-[2-[2-[2-[bis(2-hydroxydodecyl)amino]ethyl-(2-hydroxydodecyl)amino]ethyl-(1-hydroxyundecyl)amino]ethyl]piperazin-1-yl]dodecan-2-ol.

Molecular Properties

Compound Name1-[4-[2-[2-[2-[bis(2-hydroxydodecyl)amino]ethyl-(2-hydroxydodecyl)amino]ethyl-(1-hydroxyundecyl)amino]ethyl]piperazin-1-yl]dodecan-2-ol
PubChem CID91430830
Molecular FormulaC69H143N5O5
Molecular Weight1122.93 g/mol
Exact Mass1122.11
IUPAC Name1-[4-[2-[2-[2-[bis(2-hydroxydodecyl)amino]ethyl-(2-hydroxydodecyl)amino]ethyl-(1-hydroxyundecyl)amino]ethyl]piperazin-1-yl]dodecan-2-ol
SMILESCCCCCCCCCCC(O)CN1CCN(CCN(CCN(CCN(CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC)C(O)CCCCCCCCCC)CC1
InChIInChI=1S/C69H143N5O5/c1-6-11-16-21-26-31-36-41-46-65(75)61-71-53-51-70(52-54-71)57-59-74(69(79)50-45-40-35-30-25-20-15-10-5)60-58-72(62-66(76)47-42-37-32-27-22-17-12-7-2)55-56-73(63-67(77)48-43-38-33-28-23-18-13-8-3)64-68(78)49-44-39-34-29-24-19-14-9-4/h65-69,75-79H,6-64H2,1-5H3
InChIKeyHDSVSHZSFSPQOW-UHFFFAOYSA-N
XLogP15.93
TPSA117.35 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds63
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001122.93
LogP ≤ 515.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2-[2-[2-[bis(2-hydroxydodecyl)amino]ethyl-(2-hydroxydodecyl)amino]ethyl-(2-hydroxydodecyl)amino]ethyl]piperazin-1-yl]dodecan-2-ol
CID 46901149
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-[4-[2-[2-hydroxybutyl(2-hydroxypropyl)amino]ethyl]piperazin-1-yl]heptan-2-ol
CID 91458749
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-[decyl-[2-(didecylamino)ethyl]amino]ethyl-(2-piperidin-1-ylethyl)amino]dodecan-2-ol
CID 58527607
1-[2-[4-(2-aminoethyl)piperazin-1-yl]ethyl-propylamino]dodecan-2-ol
CID 118243054
1-[2-[2-[2-[bis(2-hydroxytetradecyl)amino]ethoxy]ethoxy]ethyl-[2-[4-[2-[2-[2-[bis(2-hydroxytetradecyl)amino]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethyl]amino]tetradecan-2-ol
CID 171653812
1-[2-[4-[2-[2-[bis(2-hydroxydodecyl)amino]ethylsulfanyl]ethyl]piperazin-1-yl]ethyl-(2-hydroxydodecyl)amino]dodecan-2-ol
CID 171080471
(2R)-2-[2-[4-[2-[bis[(2R)-1-hydroxydodecan-2-yl]amino]ethyl]piperazin-1-yl]ethyl-[2-[1-hydroxydodecan-2-yl-[(2R)-1-hydroxydodecan-2-yl]amino]ethyl]amino]dodecan-1-ol;(11R,15R)-13-[2-[4-[2-[2-[bis[(2R)-2-hydroxydodecyl]amino]ethyl-[(2R)-2-hydroxydodecyl]amino]ethyl]piperazin-1-yl]ethyl]pentacosane-11,15-diol
CID 157339733
1-[5-(decylamino)pentyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]dodecan-2-ol
CID 59630645
1-[2-(methylamino)ethyl-[2-[4-[2-(tridecylamino)ethyl]piperazin-1-yl]ethyl]amino]dodecan-2-ol
CID 161265025
ethane;1-[[(2R)-2-hydroxydodecyl]-pentylamino]dodecan-2-ol
CID 144985798

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-[2-[bis(2-hydroxydodecyl)amino]ethyl-(2-hydroxydodecyl)amino]ethyl-(1-hydroxyundecyl)amino]ethyl]piperazin-1-yl]dodecan-2-ol?
The IUPAC name of 1-[4-[2-[2-[2-[bis(2-hydroxydodecyl)amino]ethyl-(2-hydroxydodecyl)amino]ethyl-(1-hydroxyundecyl)amino]ethyl]piperazin-1-yl]dodecan-2-ol (CID 91430830) is 1-[4-[2-[2-[2-[bis(2-hydroxydodecyl)amino]ethyl-(2-hydroxydodecyl)amino]ethyl-(1-hydroxyundecyl)amino]ethyl]piperazin-1-yl]dodecan-2-ol.
What is the SMILES notation for 1-[4-[2-[2-[2-[bis(2-hydroxydodecyl)amino]ethyl-(2-hydroxydodecyl)amino]ethyl-(1-hydroxyundecyl)amino]ethyl]piperazin-1-yl]dodecan-2-ol?
The canonical SMILES for 1-[4-[2-[2-[2-[bis(2-hydroxydodecyl)amino]ethyl-(2-hydroxydodecyl)amino]ethyl-(1-hydroxyundecyl)amino]ethyl]piperazin-1-yl]dodecan-2-ol is CCCCCCCCCCC(O)CN1CCN(CCN(CCN(CCN(CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC)C(O)CCCCCCCCCC)CC1.
What is the InChIKey of 1-[4-[2-[2-[2-[bis(2-hydroxydodecyl)amino]ethyl-(2-hydroxydodecyl)amino]ethyl-(1-hydroxyundecyl)amino]ethyl]piperazin-1-yl]dodecan-2-ol?
The InChIKey is HDSVSHZSFSPQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H143N5O5/c1-6-11-16-21-26-31-36-41-46-65(75)61-71-53-51-70(52-54-71)57-59-74(69(79)50-45-40-35-30-25-20-15-10-5)60-58-72(62-66(76)47-42-37-32-27-22-17-12-7-2)55-56-73(63-67(77)48-43-38-33-28-23-18-13-8-3)64-68(78)49-44-39-34-29-24-19-14-9-4/h65-69,75-79H,6-64H2,1-5H3.
What are the key properties of 1-[4-[2-[2-[2-[bis(2-hydroxydodecyl)amino]ethyl-(2-hydroxydodecyl)amino]ethyl-(1-hydroxyundecyl)amino]ethyl]piperazin-1-yl]dodecan-2-ol?
1-[4-[2-[2-[2-[bis(2-hydroxydodecyl)amino]ethyl-(2-hydroxydodecyl)amino]ethyl-(1-hydroxyundecyl)amino]ethyl]piperazin-1-yl]dodecan-2-ol has a molecular weight of 1122.93 g/mol, XLogP of 15.93, 63 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[2-[2-[bis(2-hydroxydodecyl)amino]ethyl-(2-hydroxydodecyl)amino]ethyl-(1-hydroxyundecyl)amino]ethyl]piperazin-1-yl]dodecan-2-ol is sourced from PubChem (CID 91430830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).