1-hydroxy-9-[2-[2-(9-hydroxynonylamino)ethylsulfanylsulfonyloxy]ethylamino]nonane

C22H48N2O5S2 — CID 21128263

IUPAC1-hydroxy-9-[2-[2-(9-hydroxynonylamino)ethylsulfanylsulfonyloxy]ethylamino]nonane
SMILESO=S(=O)(OCCNCCCCCCCCCO)SCCNCCCCCCCCCO
InChIInChI=1S/C22H48N2O5S2/c25-19-13-9-5-1-3-7-11-15-23-17-21-29-31(27,28)30-22-18-24-16-12-8-4-2-6-10-14-20-26/h23-26H,1-22H2
InChIKeyNTTREXPRXJZVFN-UHFFFAOYSA-N
MW484.77 g/mol
LogP3.61
Rot. Bonds26

About 1-hydroxy-9-[2-[2-(9-hydroxynonylamino)ethylsulfanylsulfonyloxy]ethylamino]nonane

1-hydroxy-9-[2-[2-(9-hydroxynonylamino)ethylsulfanylsulfonyloxy]ethylamino]nonane (PubChem CID 21128263) has the molecular formula C22H48N2O5S2 and a molecular weight of 484.77 g/mol. Its IUPAC name is 1-hydroxy-9-[2-[2-(9-hydroxynonylamino)ethylsulfanylsulfonyloxy]ethylamino]nonane.

Molecular Properties

Compound Name1-hydroxy-9-[2-[2-(9-hydroxynonylamino)ethylsulfanylsulfonyloxy]ethylamino]nonane
PubChem CID21128263
Molecular FormulaC22H48N2O5S2
Molecular Weight484.77 g/mol
Exact Mass484.30
IUPAC Name1-hydroxy-9-[2-[2-(9-hydroxynonylamino)ethylsulfanylsulfonyloxy]ethylamino]nonane
SMILESO=S(=O)(OCCNCCCCCCCCCO)SCCNCCCCCCCCCO
InChIInChI=1S/C22H48N2O5S2/c25-19-13-9-5-1-3-7-11-15-23-17-21-29-31(27,28)30-22-18-24-16-12-8-4-2-6-10-14-20-26/h23-26H,1-22H2
InChIKeyNTTREXPRXJZVFN-UHFFFAOYSA-N
XLogP3.61
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.77
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-(1-hydroxy-2-octyl)amino-, hydrogen sulfate (ester)
CID 210333
Ethanethiol, 2-(1-hydroxy-2-decyl)amino-, hydrogen sulfate (ester)
CID 210336
Ethanethiol, 2-(2,11-dihydroxyundecyl)amino-, hydrogen sulfate (ester)
CID 210337
Ethanethiol, 2-(9-hydroxynonyl)amino-, hydrogen sulfate (ester)
CID 210571
2-Hydroxy-3-sulfopropyloctadecylamine
CID 129728133
8-([2-((2-[(8-Hydroxyoctyl)amino]ethyl)disulfanyl)ethyl]amino)-1-octanol
CID 541975
2-(2-Hydroxyhexadecylamino)ethanesulfonic acid
CID 12759946
1-[4-(2-Aminoethyldisulfanyl)butyl-(2-hydroxydecyl)amino]decan-2-ol
CID 166078413
1-[2-(2-Aminoethyldisulfanyl)ethyl-(2-hydroxyheptadecyl)amino]heptadecan-2-ol
CID 171467710
1-[2-[2-(Butylamino)ethyldisulfanyl]ethyl-(2-hydroxyheptadecyl)amino]heptadecan-2-ol
CID 171467737

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-9-[2-[2-(9-hydroxynonylamino)ethylsulfanylsulfonyloxy]ethylamino]nonane?
The IUPAC name of 1-hydroxy-9-[2-[2-(9-hydroxynonylamino)ethylsulfanylsulfonyloxy]ethylamino]nonane (CID 21128263) is 1-hydroxy-9-[2-[2-(9-hydroxynonylamino)ethylsulfanylsulfonyloxy]ethylamino]nonane.
What is the SMILES notation for 1-hydroxy-9-[2-[2-(9-hydroxynonylamino)ethylsulfanylsulfonyloxy]ethylamino]nonane?
The canonical SMILES for 1-hydroxy-9-[2-[2-(9-hydroxynonylamino)ethylsulfanylsulfonyloxy]ethylamino]nonane is O=S(=O)(OCCNCCCCCCCCCO)SCCNCCCCCCCCCO.
What is the InChIKey of 1-hydroxy-9-[2-[2-(9-hydroxynonylamino)ethylsulfanylsulfonyloxy]ethylamino]nonane?
The InChIKey is NTTREXPRXJZVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H48N2O5S2/c25-19-13-9-5-1-3-7-11-15-23-17-21-29-31(27,28)30-22-18-24-16-12-8-4-2-6-10-14-20-26/h23-26H,1-22H2.
What are the key properties of 1-hydroxy-9-[2-[2-(9-hydroxynonylamino)ethylsulfanylsulfonyloxy]ethylamino]nonane?
1-hydroxy-9-[2-[2-(9-hydroxynonylamino)ethylsulfanylsulfonyloxy]ethylamino]nonane has a molecular weight of 484.77 g/mol, XLogP of 3.61, 26 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-9-[2-[2-(9-hydroxynonylamino)ethylsulfanylsulfonyloxy]ethylamino]nonane is sourced from PubChem (CID 21128263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).