cyclohexyl-diethyl-methylazanium;octane-1-sulfonic acid

C19H42NO3S+ — CID 174399978

IUPACcyclohexyl-diethyl-methylazanium;octane-1-sulfonic acid
SMILESCCCCCCCCS(=O)(=O)O.CC[N+](C)(CC)C1CCCCC1
InChIInChI=1S/C11H24N.C8H18O3S/c1-4-12(3,5-2)11-9-7-6-8-10-11;1-2-3-4-5-6-7-8-12(9,10)11/h11H,4-10H2,1-3H3;2-8H2,1H3,(H,9,10,11)/q+1;
InChIKeyOTYYLPUOTFIYNJ-UHFFFAOYSA-N
MW364.62 g/mol
LogP5.04
Rot. Bonds10

About cyclohexyl-diethyl-methylazanium;octane-1-sulfonic acid

cyclohexyl-diethyl-methylazanium;octane-1-sulfonic acid (PubChem CID 174399978) has the molecular formula C19H42NO3S+ and a molecular weight of 364.62 g/mol. Its IUPAC name is cyclohexyl-diethyl-methylazanium;octane-1-sulfonic acid.

Molecular Properties

Compound Namecyclohexyl-diethyl-methylazanium;octane-1-sulfonic acid
PubChem CID174399978
Molecular FormulaC19H42NO3S+
Molecular Weight364.62 g/mol
Exact Mass364.29
IUPAC Namecyclohexyl-diethyl-methylazanium;octane-1-sulfonic acid
SMILESCCCCCCCCS(=O)(=O)O.CC[N+](C)(CC)C1CCCCC1
InChIInChI=1S/C11H24N.C8H18O3S/c1-4-12(3,5-2)11-9-7-6-8-10-11;1-2-3-4-5-6-7-8-12(9,10)11/h11H,4-10H2,1-3H3;2-8H2,1H3,(H,9,10,11)/q+1;
InChIKeyOTYYLPUOTFIYNJ-UHFFFAOYSA-N
XLogP5.04
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.62
LogP ≤ 55.04
H-Bond Donors ≤ 51
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

cyclobutane;octadecane-1-sulfonic acid;phosphane
CID 174587240
decane-1-sulfonic acid
CID 157391186
tetraethylazanium;undecane-1-sulfonic acid
CID 174871658
azanium octadecane-1-sulfonic acid
CID 20560144
decane-1-sulfonic acid;silver
CID 72587294
azane;octadecane-1-sulfonic acid
CID 173437409
copper;dodecane-1-sulfonic acid
CID 87837218
CID 87263567
CID 87263567
cyclopentyl-diethyl-methylazanium
CID 153152970
potassium;hexane-1-sulfonic acid;hydride
CID 173172538
CID 87447190
CID 87447190
magnesium;hydride;triacontane-1-sulfonic acid
CID 173018039

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-diethyl-methylazanium;octane-1-sulfonic acid?
The IUPAC name of cyclohexyl-diethyl-methylazanium;octane-1-sulfonic acid (CID 174399978) is cyclohexyl-diethyl-methylazanium;octane-1-sulfonic acid.
What is the SMILES notation for cyclohexyl-diethyl-methylazanium;octane-1-sulfonic acid?
The canonical SMILES for cyclohexyl-diethyl-methylazanium;octane-1-sulfonic acid is CCCCCCCCS(=O)(=O)O.CC[N+](C)(CC)C1CCCCC1.
What is the InChIKey of cyclohexyl-diethyl-methylazanium;octane-1-sulfonic acid?
The InChIKey is OTYYLPUOTFIYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N.C8H18O3S/c1-4-12(3,5-2)11-9-7-6-8-10-11;1-2-3-4-5-6-7-8-12(9,10)11/h11H,4-10H2,1-3H3;2-8H2,1H3,(H,9,10,11)/q+1;.
What are the key properties of cyclohexyl-diethyl-methylazanium;octane-1-sulfonic acid?
cyclohexyl-diethyl-methylazanium;octane-1-sulfonic acid has a molecular weight of 364.62 g/mol, XLogP of 5.04, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-diethyl-methylazanium;octane-1-sulfonic acid is sourced from PubChem (CID 174399978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).