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

C17H38NO4S+ — CID 134165235

IUPACdimethyl-(2-nonoxyethyl)-(4-sulfobutyl)azanium
SMILESCCCCCCCCCOCC[N+](C)(C)CCCCS(=O)(=O)O
InChIInChI=1S/C17H37NO4S/c1-4-5-6-7-8-9-11-15-22-16-14-18(2,3)13-10-12-17-23(19,20)21/h4-17H2,1-3H3/p+1
InChIKeyVLCOXODUAWLTOT-UHFFFAOYSA-O
MW352.56 g/mol
LogP3.50
Rot. Bonds16

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

dimethyl-(2-nonoxyethyl)-(4-sulfobutyl)azanium (PubChem CID 134165235) has the molecular formula C17H38NO4S+ and a molecular weight of 352.56 g/mol. Its IUPAC name is dimethyl-(2-nonoxyethyl)-(4-sulfobutyl)azanium.

Molecular Properties

Compound Namedimethyl-(2-nonoxyethyl)-(4-sulfobutyl)azanium
PubChem CID134165235
Molecular FormulaC17H38NO4S+
Molecular Weight352.56 g/mol
Exact Mass352.25
IUPAC Namedimethyl-(2-nonoxyethyl)-(4-sulfobutyl)azanium
SMILESCCCCCCCCCOCC[N+](C)(C)CCCCS(=O)(=O)O
InChIInChI=1S/C17H37NO4S/c1-4-5-6-7-8-9-11-15-22-16-14-18(2,3)13-10-12-17-23(19,20)21/h4-17H2,1-3H3/p+1
InChIKeyVLCOXODUAWLTOT-UHFFFAOYSA-O
XLogP3.50
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.56
LogP ≤ 53.50
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

12-[dimethyl(3-sulfopropyl)azaniumyl]dodecyl-dodecyl-dimethylazanium
CID 15497410
8-[dimethyl(3-sulfopropyl)azaniumyl]octyl-dodecyl-dimethylazanium
CID 11753426
3-[2-[2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid
CID 59638865
12-[dimethyl(4-sulfobutyl)azaniumyl]dodecyl-dimethyl-(4-sulfobutyl)azanium
CID 10649858
[2-(2-dodecoxyethoxy)-2-oxoethyl]-dimethyl-(3-sulfopropyl)azanium
CID 177466238
dimethyl-[2-(4-nonoxy-4-oxobutanoyl)oxyethyl]-(3-sulfopropyl)azanium
CID 59280959
docosyl(trimethyl)azanium;heptane-1-sulfonic acid
CID 88671952
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-docosoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanesulfonic acid
CID 175793636
didecyl(dimethyl)azanium;sulfuric acid
CID 174764452
dimethyl(dioctadecyl)azanium;sulfuric acid
CID 87145734
hexadecyl-dimethyl-(4-sulfooxybutyl)azanium
CID 14625597
hexadecyl-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-(2-hydroxyethyl)-(4-sulfobutyl)azanium
CID 58250393

Frequently Asked Questions

What is the IUPAC name of dimethyl-(2-nonoxyethyl)-(4-sulfobutyl)azanium?
The IUPAC name of dimethyl-(2-nonoxyethyl)-(4-sulfobutyl)azanium (CID 134165235) is dimethyl-(2-nonoxyethyl)-(4-sulfobutyl)azanium.
What is the SMILES notation for dimethyl-(2-nonoxyethyl)-(4-sulfobutyl)azanium?
The canonical SMILES for dimethyl-(2-nonoxyethyl)-(4-sulfobutyl)azanium is CCCCCCCCCOCC[N+](C)(C)CCCCS(=O)(=O)O.
What is the InChIKey of dimethyl-(2-nonoxyethyl)-(4-sulfobutyl)azanium?
The InChIKey is VLCOXODUAWLTOT-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H37NO4S/c1-4-5-6-7-8-9-11-15-22-16-14-18(2,3)13-10-12-17-23(19,20)21/h4-17H2,1-3H3/p+1.
What are the key properties of dimethyl-(2-nonoxyethyl)-(4-sulfobutyl)azanium?
dimethyl-(2-nonoxyethyl)-(4-sulfobutyl)azanium has a molecular weight of 352.56 g/mol, XLogP of 3.50, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(2-nonoxyethyl)-(4-sulfobutyl)azanium is sourced from PubChem (CID 134165235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).