hexyl-dimethyl-(2-propanoylsulfanylethyl)azanium

C13H28NOS+ — CID 71345611

IUPAChexyl-dimethyl-(2-propanoylsulfanylethyl)azanium
SMILESCCCCCC[N+](C)(C)CCSC(=O)CC
InChIInChI=1S/C13H28NOS/c1-5-7-8-9-10-14(3,4)11-12-16-13(15)6-2/h5-12H2,1-4H3/q+1
InChIKeyQSPGHIVNTQBENE-UHFFFAOYSA-N
MW246.44 g/mol
LogP3.31
Rot. Bonds9

About hexyl-dimethyl-(2-propanoylsulfanylethyl)azanium

hexyl-dimethyl-(2-propanoylsulfanylethyl)azanium (PubChem CID 71345611) has the molecular formula C13H28NOS+ and a molecular weight of 246.44 g/mol. Its IUPAC name is hexyl-dimethyl-(2-propanoylsulfanylethyl)azanium.

Molecular Properties

Compound Namehexyl-dimethyl-(2-propanoylsulfanylethyl)azanium
PubChem CID71345611
Molecular FormulaC13H28NOS+
Molecular Weight246.44 g/mol
Exact Mass246.19
IUPAC Namehexyl-dimethyl-(2-propanoylsulfanylethyl)azanium
SMILESCCCCCC[N+](C)(C)CCSC(=O)CC
InChIInChI=1S/C13H28NOS/c1-5-7-8-9-10-14(3,4)11-12-16-13(15)6-2/h5-12H2,1-4H3/q+1
InChIKeyQSPGHIVNTQBENE-UHFFFAOYSA-N
XLogP3.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.44
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxyethyl-dimethyl-(2-octadecanoylsulfanylethyl)azanium
CID 19965971
2-[2-[dimethyl(undecyl)azaniumyl]ethyldisulfanyl]ethyl-dimethyl-undecylazanium
CID 101431883
acetic acid;didecyl(dimethyl)azanium
CID 87374171
dodecyl-dimethyl-undecylazanium
CID 21491028
icosyl-[6-[icosyl(dimethyl)azaniumyl]hexyl]-dimethylazanium
CID 154725315
heptyl-dimethyl-undecylazanium
CID 122480849
decyl-dimethyl-tetradecylazanium
CID 13075680
decyl-hexadecyl-dimethylazanium
CID 102585787
dimethyl-octadecyl-tricosylazanium
CID 158669819
decyl-[4-[decyl(dimethyl)azaniumyl]butyl]-dimethylazanium
CID 12958280
decyl-[12-[decyl(dimethyl)azaniumyl]dodecyl]-dimethylazanium
CID 12958288
decyl-heptadecyl-dimethylazanium
CID 22158969

Frequently Asked Questions

What is the IUPAC name of hexyl-dimethyl-(2-propanoylsulfanylethyl)azanium?
The IUPAC name of hexyl-dimethyl-(2-propanoylsulfanylethyl)azanium (CID 71345611) is hexyl-dimethyl-(2-propanoylsulfanylethyl)azanium.
What is the SMILES notation for hexyl-dimethyl-(2-propanoylsulfanylethyl)azanium?
The canonical SMILES for hexyl-dimethyl-(2-propanoylsulfanylethyl)azanium is CCCCCC[N+](C)(C)CCSC(=O)CC.
What is the InChIKey of hexyl-dimethyl-(2-propanoylsulfanylethyl)azanium?
The InChIKey is QSPGHIVNTQBENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28NOS/c1-5-7-8-9-10-14(3,4)11-12-16-13(15)6-2/h5-12H2,1-4H3/q+1.
What are the key properties of hexyl-dimethyl-(2-propanoylsulfanylethyl)azanium?
hexyl-dimethyl-(2-propanoylsulfanylethyl)azanium has a molecular weight of 246.44 g/mol, XLogP of 3.31, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl-dimethyl-(2-propanoylsulfanylethyl)azanium is sourced from PubChem (CID 71345611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).