2-[4-[2-[4-[bis(2-hydroxydecyl)amino]butanoylsulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydecyl)amino]butanoate

C56H112N4O7S — CID 166078585

IUPAC2-[4-[2-[4-[bis(2-hydroxydecyl)amino]butanoylsulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydecyl)amino]butanoate
SMILESCCCCCCCCC(O)CN(CCCC(=O)OCCN1CCN(CCSC(=O)CCCN(CC(O)CCCCCCCC)CC(O)CCCCCCCC)CC1)CC(O)CCCCCCCC
InChIInChI=1S/C56H112N4O7S/c1-5-9-13-17-21-25-31-51(61)47-59(48-52(62)32-26-22-18-14-10-6-2)37-29-35-55(65)67-45-43-57-39-41-58(42-40-57)44-46-68-56(66)36-30-38-60(49-53(63)33-27-23-19-15-11-7-3)50-54(64)34-28-24-20-16-12-8-4/h51-54,61-64H,5-50H2,1-4H3
InChIKeyRTXLXKLYLUGZDF-UHFFFAOYSA-N
MW985.60 g/mol
LogP11.02
Rot. Bonds50

About 2-[4-[2-[4-[bis(2-hydroxydecyl)amino]butanoylsulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydecyl)amino]butanoate

2-[4-[2-[4-[bis(2-hydroxydecyl)amino]butanoylsulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydecyl)amino]butanoate (PubChem CID 166078585) has the molecular formula C56H112N4O7S and a molecular weight of 985.60 g/mol. Its IUPAC name is 2-[4-[2-[4-[bis(2-hydroxydecyl)amino]butanoylsulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydecyl)amino]butanoate.

Molecular Properties

Compound Name2-[4-[2-[4-[bis(2-hydroxydecyl)amino]butanoylsulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydecyl)amino]butanoate
PubChem CID166078585
Molecular FormulaC56H112N4O7S
Molecular Weight985.60 g/mol
Exact Mass984.83
IUPAC Name2-[4-[2-[4-[bis(2-hydroxydecyl)amino]butanoylsulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydecyl)amino]butanoate
SMILESCCCCCCCCC(O)CN(CCCC(=O)OCCN1CCN(CCSC(=O)CCCN(CC(O)CCCCCCCC)CC(O)CCCCCCCC)CC1)CC(O)CCCCCCCC
InChIInChI=1S/C56H112N4O7S/c1-5-9-13-17-21-25-31-51(61)47-59(48-52(62)32-26-22-18-14-10-6-2)37-29-35-55(65)67-45-43-57-39-41-58(42-40-57)44-46-68-56(66)36-30-38-60(49-53(63)33-27-23-19-15-11-7-3)50-54(64)34-28-24-20-16-12-8-4/h51-54,61-64H,5-50H2,1-4H3
InChIKeyRTXLXKLYLUGZDF-UHFFFAOYSA-N
XLogP11.02
TPSA137.25 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds50
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500985.60
LogP ≤ 511.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

S-[2-[4-[2-[5-[bis(2-hydroxydecyl)amino]pentanoylsulfanyl]ethyl]piperazin-1-yl]ethyl] 5-[bis(2-hydroxydecyl)amino]pentanethioate
CID 166078411
2-[4-[2-[3-[bis[(Z)-2-hydroxyoctadec-9-enyl]amino]propyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydecyl)amino]butanoate
CID 163292505
2-[4-[4-(propan-2-yldisulfanyl)butyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydodecyl)amino]butanoate
CID 176948991
pentan-3-yl 6-[3-[2-[4-[2-[4-[bis(2-hydroxytetradecyl)amino]butanoyloxy]ethyl]piperazin-1-yl]ethyldisulfanyl]propyl-(2-hydroxy-6-oxo-6-pentan-3-yloxyhexyl)amino]-5-hydroxyhexanoate
CID 175785045
2-[4-[4-[4-[bis[(Z)-2-hydroxyoctadec-9-enyl]amino]butyldisulfanyl]butyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydecyl)amino]butanoate
CID 166078336
2-[4-[2-[4-[bis(2-hydroxytetradecyl)amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 5-[bis[(Z,2R)-2-hydroxyoctadec-9-enyl]amino]pentanoate
CID 174190943
2-[4-[2-[4-[bis[(2S,9Z,12Z)-2-hydroxyoctadeca-9,12-dienyl]amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxytetradecyl)amino]butanoate
CID 174191595
pentan-3-yl 6-[4-[4-[4-[2-[4-[bis(2-hydroxydodecyl)amino]butanoyloxy]ethyl]piperazin-1-yl]butyldisulfanyl]butyl-(2-hydroxy-6-oxo-6-pentan-3-yloxyhexyl)amino]-5-hydroxyhexanoate
CID 176948986
2-[4-[2-[3-[bis(2-hydroxydodecyl)amino]propyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis[(9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]butanoate
CID 166078541
2-[4-[2-[3-[bis(2-hydroxytetradecyl)amino]propyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis[(9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]butanoate
CID 166078558
2-[4-[2-[3-[bis[(9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]propyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydodecyl)amino]butanoate
CID 166078295
2-[4-[2-[3-[bis[(2S,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]propyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydodecyl)amino]butanoate
CID 174190933

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[bis(2-hydroxydecyl)amino]butanoylsulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydecyl)amino]butanoate?
The IUPAC name of 2-[4-[2-[4-[bis(2-hydroxydecyl)amino]butanoylsulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydecyl)amino]butanoate (CID 166078585) is 2-[4-[2-[4-[bis(2-hydroxydecyl)amino]butanoylsulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydecyl)amino]butanoate.
What is the SMILES notation for 2-[4-[2-[4-[bis(2-hydroxydecyl)amino]butanoylsulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydecyl)amino]butanoate?
The canonical SMILES for 2-[4-[2-[4-[bis(2-hydroxydecyl)amino]butanoylsulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydecyl)amino]butanoate is CCCCCCCCC(O)CN(CCCC(=O)OCCN1CCN(CCSC(=O)CCCN(CC(O)CCCCCCCC)CC(O)CCCCCCCC)CC1)CC(O)CCCCCCCC.
What is the InChIKey of 2-[4-[2-[4-[bis(2-hydroxydecyl)amino]butanoylsulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydecyl)amino]butanoate?
The InChIKey is RTXLXKLYLUGZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H112N4O7S/c1-5-9-13-17-21-25-31-51(61)47-59(48-52(62)32-26-22-18-14-10-6-2)37-29-35-55(65)67-45-43-57-39-41-58(42-40-57)44-46-68-56(66)36-30-38-60(49-53(63)33-27-23-19-15-11-7-3)50-54(64)34-28-24-20-16-12-8-4/h51-54,61-64H,5-50H2,1-4H3.
What are the key properties of 2-[4-[2-[4-[bis(2-hydroxydecyl)amino]butanoylsulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydecyl)amino]butanoate?
2-[4-[2-[4-[bis(2-hydroxydecyl)amino]butanoylsulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydecyl)amino]butanoate has a molecular weight of 985.60 g/mol, XLogP of 11.02, 50 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-[bis(2-hydroxydecyl)amino]butanoylsulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydecyl)amino]butanoate is sourced from PubChem (CID 166078585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).