2-[3-(11-decylsulfanylundecanoylamino)propyl-dimethylazaniumyl]acetate

C28H56N2O3S — CID 139603346

IUPAC2-[3-(11-decylsulfanylundecanoylamino)propyl-dimethylazaniumyl]acetate
SMILESCCCCCCCCCCSCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C28H56N2O3S/c1-4-5-6-7-8-12-15-18-24-34-25-19-16-13-10-9-11-14-17-21-27(31)29-22-20-23-30(2,3)26-28(32)33/h4-26H2,1-3H3,(H-,29,31,32,33)
InChIKeyDLCGXWBTZFXYOH-UHFFFAOYSA-N
MW500.83 g/mol
LogP5.70
Rot. Bonds26

About 2-[3-(11-decylsulfanylundecanoylamino)propyl-dimethylazaniumyl]acetate

2-[3-(11-decylsulfanylundecanoylamino)propyl-dimethylazaniumyl]acetate (PubChem CID 139603346) has the molecular formula C28H56N2O3S and a molecular weight of 500.83 g/mol. Its IUPAC name is 2-[3-(11-decylsulfanylundecanoylamino)propyl-dimethylazaniumyl]acetate.

Molecular Properties

Compound Name2-[3-(11-decylsulfanylundecanoylamino)propyl-dimethylazaniumyl]acetate
PubChem CID139603346
Molecular FormulaC28H56N2O3S
Molecular Weight500.83 g/mol
Exact Mass500.40
IUPAC Name2-[3-(11-decylsulfanylundecanoylamino)propyl-dimethylazaniumyl]acetate
SMILESCCCCCCCCCCSCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C28H56N2O3S/c1-4-5-6-7-8-12-15-18-24-34-25-19-16-13-10-9-11-14-17-21-27(31)29-22-20-23-30(2,3)26-28(32)33/h4-26H2,1-3H3,(H-,29,31,32,33)
InChIKeyDLCGXWBTZFXYOH-UHFFFAOYSA-N
XLogP5.70
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.83
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[[(Z)-docos-13-enoyl]amino]propyl-dimethylazaniumyl]acetate
CID 76962055
2-[3-(6-fluorodecanoylamino)propyl-dimethylazaniumyl]acetate
CID 177439210
2-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]acetate;methyl 2,2-dimethylbutanoate
CID 91094979
3-(docosanoylamino)propyl-dimethyl-(2-oxopropyl)azanium
CID 162027110
3-(dodecanoylamino)propyl-dimethyl-(2-oxopropyl)azanium
CID 118403102
carboxymethyl-dimethyl-[3-(tetradecanoylamino)propyl]azanium hydroxide
CID 21150963
dimethyl-[3-(octadecanoylamino)propyl]-octadecylazanium
CID 22757067
6-[2-[6-(decylamino)-6-oxohexyl]sulfanylethylsulfanyl]-N-octylhexanamide
CID 71350823
trimethyl-[3-(3-tetradecylsulfanylpropanoylamino)propyl]azanium
CID 139603286
3-(dodecanoylamino)propyl-dimethyl-tetradecylazanium chloride
CID 88804757
3-(heptadecanoylamino)propyl-(2-methoxy-2-oxoethyl)-dimethylazanium
CID 118501458
dodecyl-[2-[2-[2-[[2-[dodecyl(dimethyl)azaniumyl]acetyl]amino]ethylsulfanyl]ethylamino]-2-oxoethyl]-dimethylazanium
CID 102003396

Frequently Asked Questions

What is the IUPAC name of 2-[3-(11-decylsulfanylundecanoylamino)propyl-dimethylazaniumyl]acetate?
The IUPAC name of 2-[3-(11-decylsulfanylundecanoylamino)propyl-dimethylazaniumyl]acetate (CID 139603346) is 2-[3-(11-decylsulfanylundecanoylamino)propyl-dimethylazaniumyl]acetate.
What is the SMILES notation for 2-[3-(11-decylsulfanylundecanoylamino)propyl-dimethylazaniumyl]acetate?
The canonical SMILES for 2-[3-(11-decylsulfanylundecanoylamino)propyl-dimethylazaniumyl]acetate is CCCCCCCCCCSCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-].
What is the InChIKey of 2-[3-(11-decylsulfanylundecanoylamino)propyl-dimethylazaniumyl]acetate?
The InChIKey is DLCGXWBTZFXYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56N2O3S/c1-4-5-6-7-8-12-15-18-24-34-25-19-16-13-10-9-11-14-17-21-27(31)29-22-20-23-30(2,3)26-28(32)33/h4-26H2,1-3H3,(H-,29,31,32,33).
What are the key properties of 2-[3-(11-decylsulfanylundecanoylamino)propyl-dimethylazaniumyl]acetate?
2-[3-(11-decylsulfanylundecanoylamino)propyl-dimethylazaniumyl]acetate has a molecular weight of 500.83 g/mol, XLogP of 5.70, 26 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(11-decylsulfanylundecanoylamino)propyl-dimethylazaniumyl]acetate is sourced from PubChem (CID 139603346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).