[7-(2-hydroxyethylsulfanyl)-5-oxoheptyl]-trimethylazanium

C12H26NO2S+ — CID 159952101

IUPAC[7-(2-hydroxyethylsulfanyl)-5-oxoheptyl]-trimethylazanium
SMILESC[N+](C)(C)CCCCC(=O)CCSCCO
InChIInChI=1S/C12H26NO2S/c1-13(2,3)8-5-4-6-12(15)7-10-16-11-9-14/h14H,4-11H2,1-3H3/q+1
InChIKeyMRRUWEUZDKHWBY-UHFFFAOYSA-N
MW248.41 g/mol
LogP1.55
Rot. Bonds10

About [7-(2-hydroxyethylsulfanyl)-5-oxoheptyl]-trimethylazanium

[7-(2-hydroxyethylsulfanyl)-5-oxoheptyl]-trimethylazanium (PubChem CID 159952101) has the molecular formula C12H26NO2S+ and a molecular weight of 248.41 g/mol. Its IUPAC name is [7-(2-hydroxyethylsulfanyl)-5-oxoheptyl]-trimethylazanium.

Molecular Properties

Compound Name[7-(2-hydroxyethylsulfanyl)-5-oxoheptyl]-trimethylazanium
PubChem CID159952101
Molecular FormulaC12H26NO2S+
Molecular Weight248.41 g/mol
Exact Mass248.17
IUPAC Name[7-(2-hydroxyethylsulfanyl)-5-oxoheptyl]-trimethylazanium
SMILESC[N+](C)(C)CCCCC(=O)CCSCCO
InChIInChI=1S/C12H26NO2S/c1-13(2,3)8-5-4-6-12(15)7-10-16-11-9-14/h14H,4-11H2,1-3H3/q+1
InChIKeyMRRUWEUZDKHWBY-UHFFFAOYSA-N
XLogP1.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 51.55
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'}

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Related Compounds

1-hydroxy-5-[2-[5-[2-(5-hydroxy-3-oxopentyl)sulfanylethylsulfanyl]-3-oxopentyl]sulfanylethylsulfanyl]pentan-3-one
CID 57196981
6-carboxyhexyl(trimethyl)azanium
CID 70691026
[15-[methoxy(dimethyl)silyl]-5-oxopentadecyl]-trimethylazanium
CID 161078508
14-(trimethylazaniumyl)tetradecanoate
CID 172851889
(14-chloro-14-oxotetradecyl)-trimethylazanium
CID 177226605
16-(trimethylazaniumyl)hexadecanoate
CID 172771890
4-hydroxybutyl(trimethyl)azanium hydroxide
CID 13115255
3-[11-(3-amino-3-oxopropyl)sulfanylundecanoylamino]propyl-trimethylazanium
CID 159381192
16-hydroxyhexadecyl(trimethyl)azanium bromide
CID 10762327
1-(3-oxopentylsulfanyl)pentan-3-one
CID 15238666
18-hydroxyoctadecyl(trimethyl)azanium;hydrobromide
CID 163969150
1-(dimethylamino)-15-trimethylsilylpentadecan-5-one;trimethyl-(5-oxo-15-trimethylsilylpentadecyl)azanium;iodide
CID 158990747

Frequently Asked Questions

What is the IUPAC name of [7-(2-hydroxyethylsulfanyl)-5-oxoheptyl]-trimethylazanium?
The IUPAC name of [7-(2-hydroxyethylsulfanyl)-5-oxoheptyl]-trimethylazanium (CID 159952101) is [7-(2-hydroxyethylsulfanyl)-5-oxoheptyl]-trimethylazanium.
What is the SMILES notation for [7-(2-hydroxyethylsulfanyl)-5-oxoheptyl]-trimethylazanium?
The canonical SMILES for [7-(2-hydroxyethylsulfanyl)-5-oxoheptyl]-trimethylazanium is C[N+](C)(C)CCCCC(=O)CCSCCO.
What is the InChIKey of [7-(2-hydroxyethylsulfanyl)-5-oxoheptyl]-trimethylazanium?
The InChIKey is MRRUWEUZDKHWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26NO2S/c1-13(2,3)8-5-4-6-12(15)7-10-16-11-9-14/h14H,4-11H2,1-3H3/q+1.
What are the key properties of [7-(2-hydroxyethylsulfanyl)-5-oxoheptyl]-trimethylazanium?
[7-(2-hydroxyethylsulfanyl)-5-oxoheptyl]-trimethylazanium has a molecular weight of 248.41 g/mol, XLogP of 1.55, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-hydroxyethylsulfanyl)-5-oxoheptyl]-trimethylazanium is sourced from PubChem (CID 159952101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).