1-[4-(2-aminoethyldisulfanyl)butyl-(2-hydroxydecyl)amino]decan-2-ol

C26H56N2O2S2 — CID 166078413

IUPAC1-[4-(2-aminoethyldisulfanyl)butyl-(2-hydroxydecyl)amino]decan-2-ol
SMILESCCCCCCCCC(O)CN(CCCCSSCCN)CC(O)CCCCCCCC
InChIInChI=1S/C26H56N2O2S2/c1-3-5-7-9-11-13-17-25(29)23-28(20-15-16-21-31-32-22-19-27)24-26(30)18-14-12-10-8-6-4-2/h25-26,29-30H,3-24,27H2,1-2H3
InChIKeyAZXNBOVHYOGQOF-UHFFFAOYSA-N
MW492.88 g/mol
LogP6.63
Rot. Bonds26

About 1-[4-(2-aminoethyldisulfanyl)butyl-(2-hydroxydecyl)amino]decan-2-ol

1-[4-(2-aminoethyldisulfanyl)butyl-(2-hydroxydecyl)amino]decan-2-ol (PubChem CID 166078413) has the molecular formula C26H56N2O2S2 and a molecular weight of 492.88 g/mol. Its IUPAC name is 1-[4-(2-aminoethyldisulfanyl)butyl-(2-hydroxydecyl)amino]decan-2-ol.

Molecular Properties

Compound Name1-[4-(2-aminoethyldisulfanyl)butyl-(2-hydroxydecyl)amino]decan-2-ol
PubChem CID166078413
Molecular FormulaC26H56N2O2S2
Molecular Weight492.88 g/mol
Exact Mass492.38
IUPAC Name1-[4-(2-aminoethyldisulfanyl)butyl-(2-hydroxydecyl)amino]decan-2-ol
SMILESCCCCCCCCC(O)CN(CCCCSSCCN)CC(O)CCCCCCCC
InChIInChI=1S/C26H56N2O2S2/c1-3-5-7-9-11-13-17-25(29)23-28(20-15-16-21-31-32-22-19-27)24-26(30)18-14-12-10-8-6-4-2/h25-26,29-30H,3-24,27H2,1-2H3
InChIKeyAZXNBOVHYOGQOF-UHFFFAOYSA-N
XLogP6.63
TPSA69.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.88
LogP ≤ 56.63
H-Bond Donors ≤ 53
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

8-([2-((2-[(8-Hydroxyoctyl)amino]ethyl)disulfanyl)ethyl]amino)-1-octanol
CID 541975
1-[Bis(2-aminoethyl)amino]octadecan-2-ol
CID 18332266
N,N'-(1,6-hexylene)-bis[2-hydroxynonylamine]
CID 21332345
1,6-Hexylene-bis[2-hydroxyundecylamine]
CID 21332347
N,N'-(1,3-propylene)-bis[2-hydroxyundecylamine]
CID 21332358
N,N'-(1,3-propylene)-bis[2-hydroxynonylamine]
CID 21332359
N,N'-(1,5-pentylene)-bis[2-hydroxyundecylamine]
CID 21332363
N,N'-(1,6-hexylene)-bis[2-hydroxyhexadecylamin]
CID 21332369
N,N'-(1,6-hexylene)-bis[2-hydroxypentadecylamine]
CID 21332370
N,N'-(1,6-hexylene)-bis[2-hydroxydecylamine]
CID 21332371
N,N'-(1,6-hexylene)-bis[2-hydroxytridecylamine]
CID 21332372
N,N'-(1,6-hexylene)-bis[2-hydroxyoctylamine]
CID 21332375

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-aminoethyldisulfanyl)butyl-(2-hydroxydecyl)amino]decan-2-ol?
The IUPAC name of 1-[4-(2-aminoethyldisulfanyl)butyl-(2-hydroxydecyl)amino]decan-2-ol (CID 166078413) is 1-[4-(2-aminoethyldisulfanyl)butyl-(2-hydroxydecyl)amino]decan-2-ol.
What is the SMILES notation for 1-[4-(2-aminoethyldisulfanyl)butyl-(2-hydroxydecyl)amino]decan-2-ol?
The canonical SMILES for 1-[4-(2-aminoethyldisulfanyl)butyl-(2-hydroxydecyl)amino]decan-2-ol is CCCCCCCCC(O)CN(CCCCSSCCN)CC(O)CCCCCCCC.
What is the InChIKey of 1-[4-(2-aminoethyldisulfanyl)butyl-(2-hydroxydecyl)amino]decan-2-ol?
The InChIKey is AZXNBOVHYOGQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H56N2O2S2/c1-3-5-7-9-11-13-17-25(29)23-28(20-15-16-21-31-32-22-19-27)24-26(30)18-14-12-10-8-6-4-2/h25-26,29-30H,3-24,27H2,1-2H3.
What are the key properties of 1-[4-(2-aminoethyldisulfanyl)butyl-(2-hydroxydecyl)amino]decan-2-ol?
1-[4-(2-aminoethyldisulfanyl)butyl-(2-hydroxydecyl)amino]decan-2-ol has a molecular weight of 492.88 g/mol, XLogP of 6.63, 26 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-aminoethyldisulfanyl)butyl-(2-hydroxydecyl)amino]decan-2-ol is sourced from PubChem (CID 166078413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).