1-[2-[2-[4-[2-[2-[bis(2-hydroxydecyl)amino]ethyldisulfanyl]ethyl]-2,5-dimethylpiperazin-1-yl]ethyldisulfanyl]ethyl-(2-hydroxydecyl)amino]decan-2-ol

C54H112N4O4S4 — CID 163227531

IUPAC1-[2-[2-[4-[2-[2-[bis(2-hydroxydecyl)amino]ethyldisulfanyl]ethyl]-2,5-dimethylpiperazin-1-yl]ethyldisulfanyl]ethyl-(2-hydroxydecyl)amino]decan-2-ol
SMILESCCCCCCCCC(O)CN(CCSSCCN1CC(C)N(CCSSCCN(CC(O)CCCCCCCC)CC(O)CCCCCCCC)CC1C)CC(O)CCCCCCCC
InChIInChI=1S/C54H112N4O4S4/c1-7-11-15-19-23-27-31-51(59)45-55(46-52(60)32-28-24-20-16-12-8-2)35-39-63-65-41-37-57-43-50(6)58(44-49(57)5)38-42-66-64-40-36-56(47-53(61)33-29-25-21-17-13-9-3)48-54(62)34-30-26-22-18-14-10-4/h49-54,59-62H,7-48H2,1-6H3
InChIKeyRMGOQSGPPDNMQT-UHFFFAOYSA-N
MW1009.78 g/mol
LogP13.19
Rot. Bonds50

About 1-[2-[2-[4-[2-[2-[bis(2-hydroxydecyl)amino]ethyldisulfanyl]ethyl]-2,5-dimethylpiperazin-1-yl]ethyldisulfanyl]ethyl-(2-hydroxydecyl)amino]decan-2-ol

1-[2-[2-[4-[2-[2-[bis(2-hydroxydecyl)amino]ethyldisulfanyl]ethyl]-2,5-dimethylpiperazin-1-yl]ethyldisulfanyl]ethyl-(2-hydroxydecyl)amino]decan-2-ol (PubChem CID 163227531) has the molecular formula C54H112N4O4S4 and a molecular weight of 1009.78 g/mol. Its IUPAC name is 1-[2-[2-[4-[2-[2-[bis(2-hydroxydecyl)amino]ethyldisulfanyl]ethyl]-2,5-dimethylpiperazin-1-yl]ethyldisulfanyl]ethyl-(2-hydroxydecyl)amino]decan-2-ol.

Molecular Properties

Compound Name1-[2-[2-[4-[2-[2-[bis(2-hydroxydecyl)amino]ethyldisulfanyl]ethyl]-2,5-dimethylpiperazin-1-yl]ethyldisulfanyl]ethyl-(2-hydroxydecyl)amino]decan-2-ol
PubChem CID163227531
Molecular FormulaC54H112N4O4S4
Molecular Weight1009.78 g/mol
Exact Mass1008.76
IUPAC Name1-[2-[2-[4-[2-[2-[bis(2-hydroxydecyl)amino]ethyldisulfanyl]ethyl]-2,5-dimethylpiperazin-1-yl]ethyldisulfanyl]ethyl-(2-hydroxydecyl)amino]decan-2-ol
SMILESCCCCCCCCC(O)CN(CCSSCCN1CC(C)N(CCSSCCN(CC(O)CCCCCCCC)CC(O)CCCCCCCC)CC1C)CC(O)CCCCCCCC
InChIInChI=1S/C54H112N4O4S4/c1-7-11-15-19-23-27-31-51(59)45-55(46-52(60)32-28-24-20-16-12-8-2)35-39-63-65-41-37-57-43-50(6)58(44-49(57)5)38-42-66-64-40-36-56(47-53(61)33-29-25-21-17-13-9-3)48-54(62)34-30-26-22-18-14-10-4/h49-54,59-62H,7-48H2,1-6H3
InChIKeyRMGOQSGPPDNMQT-UHFFFAOYSA-N
XLogP13.19
TPSA93.88 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds50
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001009.78
LogP ≤ 513.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-[2-[2-[4-[2-[2-[bis(2-hydroxydecyl)amino]ethyldisulfanyl]ethyl]-2,5-dimethylpiperazin-1-yl]ethyldisulfanyl]ethyl-(2-hydroxydecyl)amino]decan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-[2-[4-[2-[3-[bis(2-hydroxydecyl)amino]propyldisulfanyl]ethyl]-2,5-dimethylpiperazin-1-yl]ethyldisulfanyl]propyl-(2-hydroxynonyl)amino]decan-2-ol
CID 170367275
S-[2-[4-[2-[4-[bis(2-hydroxyoctadecyl)amino]butanoylsulfanyl]ethyl]-2,5-dimethylpiperazin-1-yl]ethyl] 4-[bis(2-hydroxyoctadecyl)amino]butanethioate
CID 163227491
1-[2-[4-[2-[2-[bis(2-hydroxydodecyl)amino]ethylsulfanyl]ethyl]piperazin-1-yl]ethyl-(2-hydroxydodecyl)amino]dodecan-2-ol
CID 171080471
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
ethane;1-[[(2R)-2-hydroxydodecyl]-pentylamino]dodecan-2-ol
CID 144985798
bis[2-[bis(2-hydroxydodecyl)amino]ethylsulfanyl]methanone
CID 164846891
1-[2-[2-[2-[2-[bis(2-hydroxydodecyl)amino]ethylsulfanyl]ethyl-[3-(4-methylpiperazin-1-yl)propyl]amino]ethylsulfanyl]ethyl-(2-hydroxydodecyl)amino]dodecan-2-ol
CID 171080509
3,6-bis[[2-[bis(2-hydroxyhexadecyl)amino]ethyldisulfanyl]methyl]piperazine-2,5-dione
CID 167380850
(Z)-1-[[(Z)-2-hydroxyoctadec-9-enyl]-[4-[2-(4-propylpiperazin-1-yl)ethyldisulfanyl]butyl]amino]octadec-9-en-2-ol
CID 166078364
1-[2-hydroxyethyl(2-hydroxyoctyl)amino]octan-2-ol
CID 101275199
1-(dibutylamino)undecan-2-ol
CID 101275149
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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[4-[2-[2-[bis(2-hydroxydecyl)amino]ethyldisulfanyl]ethyl]-2,5-dimethylpiperazin-1-yl]ethyldisulfanyl]ethyl-(2-hydroxydecyl)amino]decan-2-ol?
The IUPAC name of 1-[2-[2-[4-[2-[2-[bis(2-hydroxydecyl)amino]ethyldisulfanyl]ethyl]-2,5-dimethylpiperazin-1-yl]ethyldisulfanyl]ethyl-(2-hydroxydecyl)amino]decan-2-ol (CID 163227531) is 1-[2-[2-[4-[2-[2-[bis(2-hydroxydecyl)amino]ethyldisulfanyl]ethyl]-2,5-dimethylpiperazin-1-yl]ethyldisulfanyl]ethyl-(2-hydroxydecyl)amino]decan-2-ol.
What is the SMILES notation for 1-[2-[2-[4-[2-[2-[bis(2-hydroxydecyl)amino]ethyldisulfanyl]ethyl]-2,5-dimethylpiperazin-1-yl]ethyldisulfanyl]ethyl-(2-hydroxydecyl)amino]decan-2-ol?
The canonical SMILES for 1-[2-[2-[4-[2-[2-[bis(2-hydroxydecyl)amino]ethyldisulfanyl]ethyl]-2,5-dimethylpiperazin-1-yl]ethyldisulfanyl]ethyl-(2-hydroxydecyl)amino]decan-2-ol is CCCCCCCCC(O)CN(CCSSCCN1CC(C)N(CCSSCCN(CC(O)CCCCCCCC)CC(O)CCCCCCCC)CC1C)CC(O)CCCCCCCC.
What is the InChIKey of 1-[2-[2-[4-[2-[2-[bis(2-hydroxydecyl)amino]ethyldisulfanyl]ethyl]-2,5-dimethylpiperazin-1-yl]ethyldisulfanyl]ethyl-(2-hydroxydecyl)amino]decan-2-ol?
The InChIKey is RMGOQSGPPDNMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H112N4O4S4/c1-7-11-15-19-23-27-31-51(59)45-55(46-52(60)32-28-24-20-16-12-8-2)35-39-63-65-41-37-57-43-50(6)58(44-49(57)5)38-42-66-64-40-36-56(47-53(61)33-29-25-21-17-13-9-3)48-54(62)34-30-26-22-18-14-10-4/h49-54,59-62H,7-48H2,1-6H3.
What are the key properties of 1-[2-[2-[4-[2-[2-[bis(2-hydroxydecyl)amino]ethyldisulfanyl]ethyl]-2,5-dimethylpiperazin-1-yl]ethyldisulfanyl]ethyl-(2-hydroxydecyl)amino]decan-2-ol?
1-[2-[2-[4-[2-[2-[bis(2-hydroxydecyl)amino]ethyldisulfanyl]ethyl]-2,5-dimethylpiperazin-1-yl]ethyldisulfanyl]ethyl-(2-hydroxydecyl)amino]decan-2-ol has a molecular weight of 1009.78 g/mol, XLogP of 13.19, 50 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[4-[2-[2-[bis(2-hydroxydecyl)amino]ethyldisulfanyl]ethyl]-2,5-dimethylpiperazin-1-yl]ethyldisulfanyl]ethyl-(2-hydroxydecyl)amino]decan-2-ol is sourced from PubChem (CID 163227531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).