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

C64H133N5O4S2 — CID 171080509

IUPAC1-[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
SMILESCCCCCCCCCCC(O)CN(CCSCCN(CCCN1CCN(C)CC1)CCSCCN(CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC
InChIInChI=1S/C64H133N5O4S2/c1-6-10-14-18-22-26-30-34-39-61(70)57-68(58-62(71)40-35-31-27-23-19-15-11-7-2)51-55-74-53-49-67(44-38-43-66-47-45-65(5)46-48-66)50-54-75-56-52-69(59-63(72)41-36-32-28-24-20-16-12-8-3)60-64(73)42-37-33-29-25-21-17-13-9-4/h61-64,70-73H,6-60H2,1-5H3
InChIKeyXBUKEXLOGZXGTH-UHFFFAOYSA-N
MW1100.93 g/mol
LogP14.56
Rot. Bonds60

About 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

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 (PubChem CID 171080509) has the molecular formula C64H133N5O4S2 and a molecular weight of 1100.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID171080509
Molecular FormulaC64H133N5O4S2
Molecular Weight1100.93 g/mol
Exact Mass1099.98
IUPAC Name1-[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
SMILESCCCCCCCCCCC(O)CN(CCSCCN(CCCN1CCN(C)CC1)CCSCCN(CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC
InChIInChI=1S/C64H133N5O4S2/c1-6-10-14-18-22-26-30-34-39-61(70)57-68(58-62(71)40-35-31-27-23-19-15-11-7-2)51-55-74-53-49-67(44-38-43-66-47-45-65(5)46-48-66)50-54-75-56-52-69(59-63(72)41-36-32-28-24-20-16-12-8-3)60-64(73)42-37-33-29-25-21-17-13-9-4/h61-64,70-73H,6-60H2,1-5H3
InChIKeyXBUKEXLOGZXGTH-UHFFFAOYSA-N
XLogP14.56
TPSA97.12 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds60
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001100.93
LogP ≤ 514.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
1-[5-(decylamino)pentyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]dodecan-2-ol
CID 59630645
S-[2-[4-[2-[5-[bis(2-hydroxydecyl)amino]pentanoylsulfanyl]ethyl]piperazin-1-yl]ethyl] 5-[bis(2-hydroxydecyl)amino]pentanethioate
CID 166078411
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-[decyl-[2-(didecylamino)ethyl]amino]ethyl-(2-piperidin-1-ylethyl)amino]dodecan-2-ol
CID 58527607
ethane;1-[[(2R)-2-hydroxydodecyl]-pentylamino]dodecan-2-ol
CID 144985798
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
(Z)-1-[[(Z)-2-hydroxyoctadec-9-enyl]-[4-[2-(4-propylpiperazin-1-yl)ethyldisulfanyl]butyl]amino]octadec-9-en-2-ol
CID 166078364
2-octyldodecyl 3-[2-hydroxydodecyl-[4-(4-methylpiperazin-1-yl)butyl]amino]propanoate
CID 164813939
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
1-[2-[4-(2-aminoethyl)piperazin-1-yl]ethyl-propylamino]dodecan-2-ol
CID 118243054

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCC(O)CN(CCSCCN(CCCN1CCN(C)CC1)CCSCCN(CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC.
What is the InChIKey of 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?
The InChIKey is XBUKEXLOGZXGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H133N5O4S2/c1-6-10-14-18-22-26-30-34-39-61(70)57-68(58-62(71)40-35-31-27-23-19-15-11-7-2)51-55-74-53-49-67(44-38-43-66-47-45-65(5)46-48-66)50-54-75-56-52-69(59-63(72)41-36-32-28-24-20-16-12-8-3)60-64(73)42-37-33-29-25-21-17-13-9-4/h61-64,70-73H,6-60H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 1100.93 g/mol, XLogP of 14.56, 60 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171080509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).