2-cyclooctylethyl-dimethyl-(4-sulfobutyl)azanium

C16H34NO3S+ — CID 146383483

IUPAC2-cyclooctylethyl-dimethyl-(4-sulfobutyl)azanium
SMILESC[N+](C)(CCCCS(=O)(=O)O)CCC1CCCCCCC1
InChIInChI=1S/C16H33NO3S/c1-17(2,13-8-9-15-21(18,19)20)14-12-16-10-6-4-3-5-7-11-16/h16H,3-15H2,1-2H3/p+1
InChIKeyJMIRRQHQDRJQKH-UHFFFAOYSA-O
MW320.52 g/mol
LogP3.48
Rot. Bonds8

About 2-cyclooctylethyl-dimethyl-(4-sulfobutyl)azanium

2-cyclooctylethyl-dimethyl-(4-sulfobutyl)azanium (PubChem CID 146383483) has the molecular formula C16H34NO3S+ and a molecular weight of 320.52 g/mol. Its IUPAC name is 2-cyclooctylethyl-dimethyl-(4-sulfobutyl)azanium.

Molecular Properties

Compound Name2-cyclooctylethyl-dimethyl-(4-sulfobutyl)azanium
PubChem CID146383483
Molecular FormulaC16H34NO3S+
Molecular Weight320.52 g/mol
Exact Mass320.23
IUPAC Name2-cyclooctylethyl-dimethyl-(4-sulfobutyl)azanium
SMILESC[N+](C)(CCCCS(=O)(=O)O)CCC1CCCCCCC1
InChIInChI=1S/C16H33NO3S/c1-17(2,13-8-9-15-21(18,19)20)14-12-16-10-6-4-3-5-7-11-16/h16H,3-15H2,1-2H3/p+1
InChIKeyJMIRRQHQDRJQKH-UHFFFAOYSA-O
XLogP3.48
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.52
LogP ≤ 53.48
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

4-[2-(Dimethylamino)ethyl]tridecane-3-sulfonic acid
CID 53752809
3-[6,8-Dimethyltridecyl(dimethyl)azaniumyl]propane-1-sulfonate
CID 57634893
(3-Ethyl-7,11-dimethyldodecyl)-dimethyl-(4-sulfobutyl)azanium
CID 58133409
4-[4,8-Dimethylnonyl(dimethyl)azaniumyl]butane-1-sulfonate
CID 58133416
4,8-Dimethylnonyl-dimethyl-(4-sulfobutyl)azanium
CID 58133417
(3-Ethyl-7,11,15-trimethylhexadecyl)-dimethyl-(4-sulfobutyl)azanium
CID 58133421
Dimethyl-(4-sulfobutyl)-(4,8,12-trimethyltridecyl)azanium
CID 58133424
Dimethyl-(4-sulfobutyl)-(4,8,12,16-tetramethylheptadecyl)azanium
CID 58133427
(3-Ethyl-7-methyloctyl)-dimethyl-(4-sulfobutyl)azanium
CID 58133430
3-[(6-Ethyl-8-methyltridecyl)-dimethylazaniumyl]propane-1-sulfonate
CID 58777039
2-((Dimethyl(tetradecyl)ammonio)methyl)butane-1-sulfonate
CID 71618292
Dimethyl-[2-(sulfomethyl)butyl]-tetradecylazanium
CID 71618293

Frequently Asked Questions

What is the IUPAC name of 2-cyclooctylethyl-dimethyl-(4-sulfobutyl)azanium?
The IUPAC name of 2-cyclooctylethyl-dimethyl-(4-sulfobutyl)azanium (CID 146383483) is 2-cyclooctylethyl-dimethyl-(4-sulfobutyl)azanium.
What is the SMILES notation for 2-cyclooctylethyl-dimethyl-(4-sulfobutyl)azanium?
The canonical SMILES for 2-cyclooctylethyl-dimethyl-(4-sulfobutyl)azanium is C[N+](C)(CCCCS(=O)(=O)O)CCC1CCCCCCC1.
What is the InChIKey of 2-cyclooctylethyl-dimethyl-(4-sulfobutyl)azanium?
The InChIKey is JMIRRQHQDRJQKH-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H33NO3S/c1-17(2,13-8-9-15-21(18,19)20)14-12-16-10-6-4-3-5-7-11-16/h16H,3-15H2,1-2H3/p+1.
What are the key properties of 2-cyclooctylethyl-dimethyl-(4-sulfobutyl)azanium?
2-cyclooctylethyl-dimethyl-(4-sulfobutyl)azanium has a molecular weight of 320.52 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclooctylethyl-dimethyl-(4-sulfobutyl)azanium is sourced from PubChem (CID 146383483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).