dodecyl-dimethyl-[2-(2-sulfanylacetyl)oxyethyl]azanium

C18H38NO2S+ — CID 102448520

IUPACdodecyl-dimethyl-[2-(2-sulfanylacetyl)oxyethyl]azanium
SMILESCCCCCCCCCCCC[N+](C)(C)CCOC(=O)CS
InChIInChI=1S/C18H37NO2S/c1-4-5-6-7-8-9-10-11-12-13-14-19(2,3)15-16-21-18(20)17-22/h4-17H2,1-3H3/p+1
InChIKeyZUYJBSBHCJPBDY-UHFFFAOYSA-O
MW332.57 g/mol
LogP4.46
Rot. Bonds15

About dodecyl-dimethyl-[2-(2-sulfanylacetyl)oxyethyl]azanium

dodecyl-dimethyl-[2-(2-sulfanylacetyl)oxyethyl]azanium (PubChem CID 102448520) has the molecular formula C18H38NO2S+ and a molecular weight of 332.57 g/mol. Its IUPAC name is dodecyl-dimethyl-[2-(2-sulfanylacetyl)oxyethyl]azanium.

Molecular Properties

Compound Namedodecyl-dimethyl-[2-(2-sulfanylacetyl)oxyethyl]azanium
PubChem CID102448520
Molecular FormulaC18H38NO2S+
Molecular Weight332.57 g/mol
Exact Mass332.26
IUPAC Namedodecyl-dimethyl-[2-(2-sulfanylacetyl)oxyethyl]azanium
SMILESCCCCCCCCCCCC[N+](C)(C)CCOC(=O)CS
InChIInChI=1S/C18H37NO2S/c1-4-5-6-7-8-9-10-11-12-13-14-19(2,3)15-16-21-18(20)17-22/h4-17H2,1-3H3/p+1
InChIKeyZUYJBSBHCJPBDY-UHFFFAOYSA-O
XLogP4.46
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.57
LogP ≤ 54.46
H-Bond Donors ≤ 51
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 11766379
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CID 10259092
2-[6-[2-[dimethyl(tetradecyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl-dimethyl-tetradecylazanium dibromide
CID 10259942
hexadecyl-[2-[8-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-8-oxooctanoyl]oxyethyl]-dimethylazanium dichloride
CID 175686305
hexyl-[2-[6-[2-[hexyl(dimethyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl]-dimethylazanium dibromide
CID 10008992
dodecyl-[2-[10-[2-[dodecyl(dimethyl)azaniumyl]ethoxy]-10-oxodecanoyl]oxyethyl]-dimethylazanium dibromide
CID 10440557
dodecyl-[2-[2-[dodecyl(dimethyl)azaniumyl]ethoxycarbonyloxy]ethyl]-dimethylazanium
CID 102200373
dimethyl-[2-(3-methylbutanoyloxy)ethyl]-pentylazanium
CID 123351545
triacontyl 2-sulfanylacetate
CID 54050148
2-acetyloxyethyl-dimethyl-tetradecylazanium bromide
CID 14625468
2-acetyloxyethyl-dimethyl-pentylazanium
CID 71364720
hexyl-dimethyl-(3-tetradecanoyloxypropyl)azanium
CID 87632186

Frequently Asked Questions

What is the IUPAC name of dodecyl-dimethyl-[2-(2-sulfanylacetyl)oxyethyl]azanium?
The IUPAC name of dodecyl-dimethyl-[2-(2-sulfanylacetyl)oxyethyl]azanium (CID 102448520) is dodecyl-dimethyl-[2-(2-sulfanylacetyl)oxyethyl]azanium.
What is the SMILES notation for dodecyl-dimethyl-[2-(2-sulfanylacetyl)oxyethyl]azanium?
The canonical SMILES for dodecyl-dimethyl-[2-(2-sulfanylacetyl)oxyethyl]azanium is CCCCCCCCCCCC[N+](C)(C)CCOC(=O)CS.
What is the InChIKey of dodecyl-dimethyl-[2-(2-sulfanylacetyl)oxyethyl]azanium?
The InChIKey is ZUYJBSBHCJPBDY-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H37NO2S/c1-4-5-6-7-8-9-10-11-12-13-14-19(2,3)15-16-21-18(20)17-22/h4-17H2,1-3H3/p+1.
What are the key properties of dodecyl-dimethyl-[2-(2-sulfanylacetyl)oxyethyl]azanium?
dodecyl-dimethyl-[2-(2-sulfanylacetyl)oxyethyl]azanium has a molecular weight of 332.57 g/mol, XLogP of 4.46, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-dimethyl-[2-(2-sulfanylacetyl)oxyethyl]azanium is sourced from PubChem (CID 102448520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).