dodecyl-[2-[2-[2-[[2-[dodecyl(dimethyl)azaniumyl]acetyl]amino]ethylsulfanyl]ethylamino]-2-oxoethyl]-dimethylazanium

C36H76N4O2S+2 — CID 102003396

IUPACdodecyl-[2-[2-[2-[[2-[dodecyl(dimethyl)azaniumyl]acetyl]amino]ethylsulfanyl]ethylamino]-2-oxoethyl]-dimethylazanium
SMILESCCCCCCCCCCCC[N+](C)(C)CC(=O)NCCSCCNC(=O)C[N+](C)(C)CCCCCCCCCCCC
InChIInChI=1S/C36H74N4O2S/c1-7-9-11-13-15-17-19-21-23-25-29-39(3,4)33-35(41)37-27-31-43-32-28-38-36(42)34-40(5,6)30-26-24-22-20-18-16-14-12-10-8-2/h7-34H2,1-6H3/p+2
InChIKeyIUPKYKDPMTWTFL-UHFFFAOYSA-P
MW629.10 g/mol
LogP7.95
Rot. Bonds32

About dodecyl-[2-[2-[2-[[2-[dodecyl(dimethyl)azaniumyl]acetyl]amino]ethylsulfanyl]ethylamino]-2-oxoethyl]-dimethylazanium

dodecyl-[2-[2-[2-[[2-[dodecyl(dimethyl)azaniumyl]acetyl]amino]ethylsulfanyl]ethylamino]-2-oxoethyl]-dimethylazanium (PubChem CID 102003396) has the molecular formula C36H76N4O2S+2 and a molecular weight of 629.10 g/mol. Its IUPAC name is dodecyl-[2-[2-[2-[[2-[dodecyl(dimethyl)azaniumyl]acetyl]amino]ethylsulfanyl]ethylamino]-2-oxoethyl]-dimethylazanium.

Molecular Properties

Compound Namedodecyl-[2-[2-[2-[[2-[dodecyl(dimethyl)azaniumyl]acetyl]amino]ethylsulfanyl]ethylamino]-2-oxoethyl]-dimethylazanium
PubChem CID102003396
Molecular FormulaC36H76N4O2S+2
Molecular Weight629.10 g/mol
Exact Mass628.57
IUPAC Namedodecyl-[2-[2-[2-[[2-[dodecyl(dimethyl)azaniumyl]acetyl]amino]ethylsulfanyl]ethylamino]-2-oxoethyl]-dimethylazanium
SMILESCCCCCCCCCCCC[N+](C)(C)CC(=O)NCCSCCNC(=O)C[N+](C)(C)CCCCCCCCCCCC
InChIInChI=1S/C36H74N4O2S/c1-7-9-11-13-15-17-19-21-23-25-29-39(3,4)33-35(41)37-27-31-43-32-28-38-36(42)34-40(5,6)30-26-24-22-20-18-16-14-12-10-8-2/h7-34H2,1-6H3/p+2
InChIKeyIUPKYKDPMTWTFL-UHFFFAOYSA-P
XLogP7.95
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.10
LogP ≤ 57.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze dodecyl-[2-[2-[2-[[2-[dodecyl(dimethyl)azaniumyl]acetyl]amino]ethylsulfanyl]ethylamino]-2-oxoethyl]-dimethylazanium with MolForge

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Related Compounds

[2-[6-[[2-[dimethyl(octyl)azaniumyl]acetyl]amino]hexylamino]-2-oxoethyl]-dimethyl-octylazanium
CID 122212878
12-[dimethyl-[2-(octylamino)-2-oxoethyl]azaniumyl]dodecyl-dimethyl-[2-(octylamino)-2-oxoethyl]azanium
CID 134154384
dimethyl-octadecyl-[2-oxo-2-[2-(trimethylazaniumyl)ethylamino]ethyl]azanium
CID 139878266
hexadecyl-dimethyl-[2-oxo-2-[3-(trimethylazaniumyl)propylamino]ethyl]azanium dichloride
CID 139878253
[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-dimethyl-octadecylazanium
CID 139878263
[2-(hexylamino)-2-oxoethyl]-[2-[2-[[2-[[2-(hexylamino)-2-oxoethyl]-dimethylazaniumyl]acetyl]amino]ethylamino]-2-oxoethyl]-dimethylazanium
CID 122232071
[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-dimethyl-octadecylazanium chloride
CID 139878262
2-[3-(11-decylsulfanylundecanoylamino)propyl-dimethylazaniumyl]acetate
CID 139603346
carboxymethyl-docosyl-dimethylazanium
CID 21149404
dimethyl-[3-(octadecanoylamino)propyl]-octadecylazanium
CID 22757067
carboxymethyl-hexadecyl-dimethylazanium chloride
CID 21069695
3-(dodecanoylamino)propyl-dimethyl-tetradecylazanium chloride
CID 88804757

Frequently Asked Questions

What is the IUPAC name of dodecyl-[2-[2-[2-[[2-[dodecyl(dimethyl)azaniumyl]acetyl]amino]ethylsulfanyl]ethylamino]-2-oxoethyl]-dimethylazanium?
The IUPAC name of dodecyl-[2-[2-[2-[[2-[dodecyl(dimethyl)azaniumyl]acetyl]amino]ethylsulfanyl]ethylamino]-2-oxoethyl]-dimethylazanium (CID 102003396) is dodecyl-[2-[2-[2-[[2-[dodecyl(dimethyl)azaniumyl]acetyl]amino]ethylsulfanyl]ethylamino]-2-oxoethyl]-dimethylazanium.
What is the SMILES notation for dodecyl-[2-[2-[2-[[2-[dodecyl(dimethyl)azaniumyl]acetyl]amino]ethylsulfanyl]ethylamino]-2-oxoethyl]-dimethylazanium?
The canonical SMILES for dodecyl-[2-[2-[2-[[2-[dodecyl(dimethyl)azaniumyl]acetyl]amino]ethylsulfanyl]ethylamino]-2-oxoethyl]-dimethylazanium is CCCCCCCCCCCC[N+](C)(C)CC(=O)NCCSCCNC(=O)C[N+](C)(C)CCCCCCCCCCCC.
What is the InChIKey of dodecyl-[2-[2-[2-[[2-[dodecyl(dimethyl)azaniumyl]acetyl]amino]ethylsulfanyl]ethylamino]-2-oxoethyl]-dimethylazanium?
The InChIKey is IUPKYKDPMTWTFL-UHFFFAOYSA-P. The full InChI is InChI=1S/C36H74N4O2S/c1-7-9-11-13-15-17-19-21-23-25-29-39(3,4)33-35(41)37-27-31-43-32-28-38-36(42)34-40(5,6)30-26-24-22-20-18-16-14-12-10-8-2/h7-34H2,1-6H3/p+2.
What are the key properties of dodecyl-[2-[2-[2-[[2-[dodecyl(dimethyl)azaniumyl]acetyl]amino]ethylsulfanyl]ethylamino]-2-oxoethyl]-dimethylazanium?
dodecyl-[2-[2-[2-[[2-[dodecyl(dimethyl)azaniumyl]acetyl]amino]ethylsulfanyl]ethylamino]-2-oxoethyl]-dimethylazanium has a molecular weight of 629.10 g/mol, XLogP of 7.95, 32 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-[2-[2-[2-[[2-[dodecyl(dimethyl)azaniumyl]acetyl]amino]ethylsulfanyl]ethylamino]-2-oxoethyl]-dimethylazanium is sourced from PubChem (CID 102003396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).