8-[2-[2-(8-hydroxyoctylamino)ethyldisulfanyl]ethylamino]octan-1-ol

C20H44N2O2S2 — CID 541975

IUPAC8-[2-[2-(8-hydroxyoctylamino)ethyldisulfanyl]ethylamino]octan-1-ol
SMILESOCCCCCCCCNCCSSCCNCCCCCCCCO
InChIInChI=1S/C20H44N2O2S2/c23-17-11-7-3-1-5-9-13-21-15-19-25-26-20-16-22-14-10-6-2-4-8-12-18-24/h21-24H,1-20H2
InChIKeyYBPAMLDPNXGLCG-UHFFFAOYSA-N
MW408.72 g/mol
LogP4.21
Rot. Bonds23

About 8-[2-[2-(8-hydroxyoctylamino)ethyldisulfanyl]ethylamino]octan-1-ol

8-[2-[2-(8-hydroxyoctylamino)ethyldisulfanyl]ethylamino]octan-1-ol (PubChem CID 541975) has the molecular formula C20H44N2O2S2 and a molecular weight of 408.72 g/mol. Its IUPAC name is 8-[2-[2-(8-hydroxyoctylamino)ethyldisulfanyl]ethylamino]octan-1-ol.

Molecular Properties

Compound Name8-[2-[2-(8-hydroxyoctylamino)ethyldisulfanyl]ethylamino]octan-1-ol
PubChem CID541975
Molecular FormulaC20H44N2O2S2
Molecular Weight408.72 g/mol
Exact Mass408.28
IUPAC Name8-[2-[2-(8-hydroxyoctylamino)ethyldisulfanyl]ethylamino]octan-1-ol
SMILESOCCCCCCCCNCCSSCCNCCCCCCCCO
InChIInChI=1S/C20H44N2O2S2/c23-17-11-7-3-1-5-9-13-21-15-19-25-26-20-16-22-14-10-6-2-4-8-12-18-24/h21-24H,1-20H2
InChIKeyYBPAMLDPNXGLCG-UHFFFAOYSA-N
XLogP4.21
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.72
LogP ≤ 54.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethanethiol, 2-(7-hydroxyheptyl)amino-, hydrogen sulfate (ester)
CID 210314
Ethanethiol, 2-(8-hydroxyoctyl)amino-, hydrogen sulfate (ester)
CID 210317
Ethanethiol, 2-(9-hydroxynonyl)amino-, hydrogen sulfate (ester)
CID 210571
8-(8-Hydroxyoctylamino)octan-1-ol
CID 18003959
12-(12-Hydroxydodecylamino)dodecan-1-ol
CID 18618691
9,9'-Azanediylbis(nonan-1-ol)
CID 19798180
10,10'-Azanediylbis(decan-1-ol)
CID 19973684
20-(14-Hydroxytetradecylamino)icosan-1-ol
CID 20069499
16-(7-Hydroxyheptylamino)hexadecan-1-ol
CID 20069504
12-(7-Hydroxyheptylamino)dodecan-1-ol
CID 20069527
12-(4-Hydroxybutylamino)dodecan-1-ol
CID 20069543
14-(10-Hydroxydecylamino)tetradecan-1-ol
CID 20069550

Frequently Asked Questions

What is the IUPAC name of 8-[2-[2-(8-hydroxyoctylamino)ethyldisulfanyl]ethylamino]octan-1-ol?
The IUPAC name of 8-[2-[2-(8-hydroxyoctylamino)ethyldisulfanyl]ethylamino]octan-1-ol (CID 541975) is 8-[2-[2-(8-hydroxyoctylamino)ethyldisulfanyl]ethylamino]octan-1-ol.
What is the SMILES notation for 8-[2-[2-(8-hydroxyoctylamino)ethyldisulfanyl]ethylamino]octan-1-ol?
The canonical SMILES for 8-[2-[2-(8-hydroxyoctylamino)ethyldisulfanyl]ethylamino]octan-1-ol is OCCCCCCCCNCCSSCCNCCCCCCCCO.
What is the InChIKey of 8-[2-[2-(8-hydroxyoctylamino)ethyldisulfanyl]ethylamino]octan-1-ol?
The InChIKey is YBPAMLDPNXGLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H44N2O2S2/c23-17-11-7-3-1-5-9-13-21-15-19-25-26-20-16-22-14-10-6-2-4-8-12-18-24/h21-24H,1-20H2.
What are the key properties of 8-[2-[2-(8-hydroxyoctylamino)ethyldisulfanyl]ethylamino]octan-1-ol?
8-[2-[2-(8-hydroxyoctylamino)ethyldisulfanyl]ethylamino]octan-1-ol has a molecular weight of 408.72 g/mol, XLogP of 4.21, 23 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[2-(8-hydroxyoctylamino)ethyldisulfanyl]ethylamino]octan-1-ol is sourced from PubChem (CID 541975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).