[2-(2-dodecoxyethoxy)-2-oxoethyl]-dimethyl-(3-sulfopropyl)azanium

C21H44NO6S+ — CID 177466238

IUPAC[2-(2-dodecoxyethoxy)-2-oxoethyl]-dimethyl-(3-sulfopropyl)azanium
SMILESCCCCCCCCCCCCOCCOC(=O)C[N+](C)(C)CCCS(=O)(=O)O
InChIInChI=1S/C21H43NO6S/c1-4-5-6-7-8-9-10-11-12-13-16-27-17-18-28-21(23)20-22(2,3)15-14-19-29(24,25)26/h4-20H2,1-3H3/p+1
InChIKeyCNSOBBOIJAQHNA-UHFFFAOYSA-O
MW438.65 g/mol
LogP3.82
Rot. Bonds20

About [2-(2-dodecoxyethoxy)-2-oxoethyl]-dimethyl-(3-sulfopropyl)azanium

[2-(2-dodecoxyethoxy)-2-oxoethyl]-dimethyl-(3-sulfopropyl)azanium (PubChem CID 177466238) has the molecular formula C21H44NO6S+ and a molecular weight of 438.65 g/mol. Its IUPAC name is [2-(2-dodecoxyethoxy)-2-oxoethyl]-dimethyl-(3-sulfopropyl)azanium.

Molecular Properties

Compound Name[2-(2-dodecoxyethoxy)-2-oxoethyl]-dimethyl-(3-sulfopropyl)azanium
PubChem CID177466238
Molecular FormulaC21H44NO6S+
Molecular Weight438.65 g/mol
Exact Mass438.29
IUPAC Name[2-(2-dodecoxyethoxy)-2-oxoethyl]-dimethyl-(3-sulfopropyl)azanium
SMILESCCCCCCCCCCCCOCCOC(=O)C[N+](C)(C)CCCS(=O)(=O)O
InChIInChI=1S/C21H43NO6S/c1-4-5-6-7-8-9-10-11-12-13-16-27-17-18-28-21(23)20-22(2,3)15-14-19-29(24,25)26/h4-20H2,1-3H3/p+1
InChIKeyCNSOBBOIJAQHNA-UHFFFAOYSA-O
XLogP3.82
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.65
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-[[2-(2-dodecoxyethoxy)-2-oxoethyl]-dimethylazaniumyl]propane-1-sulfonate
CID 177466237
dimethyl-[2-(4-nonoxy-4-oxobutanoyl)oxyethyl]-(3-sulfopropyl)azanium
CID 59280959
(2-decoxy-2-oxoethyl)-[2-[2-[(2-decoxy-2-oxoethyl)-dimethylazaniumyl]ethoxy]ethyl]-dimethylazanium
CID 5237040
dimethyl-(2-nonoxyethyl)-(4-sulfobutyl)azanium
CID 134165235
(2-dodecoxy-2-oxoethyl)-[6-[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium chloride
CID 156594940
3-[2-[2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid
CID 59638865
(2-decoxy-2-oxoethyl)-[2-(2-hydroxyethoxy)ethyl]-dimethylazanium
CID 175686184
12-[dimethyl(3-sulfopropyl)azaniumyl]dodecyl-dodecyl-dimethylazanium
CID 15497410
8-[dimethyl(3-sulfopropyl)azaniumyl]octyl-dodecyl-dimethylazanium
CID 11753426
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
(2-hexadecoxy-2-oxoethyl)-bis[2-[(2-hexadecoxy-2-oxoethyl)-dimethylazaniumyl]ethyl]-methylazanium chloride
CID 156594939
2-(2-hexoxyethoxy)ethyl octadecanoate
CID 139604732

Frequently Asked Questions

What is the IUPAC name of [2-(2-dodecoxyethoxy)-2-oxoethyl]-dimethyl-(3-sulfopropyl)azanium?
The IUPAC name of [2-(2-dodecoxyethoxy)-2-oxoethyl]-dimethyl-(3-sulfopropyl)azanium (CID 177466238) is [2-(2-dodecoxyethoxy)-2-oxoethyl]-dimethyl-(3-sulfopropyl)azanium.
What is the SMILES notation for [2-(2-dodecoxyethoxy)-2-oxoethyl]-dimethyl-(3-sulfopropyl)azanium?
The canonical SMILES for [2-(2-dodecoxyethoxy)-2-oxoethyl]-dimethyl-(3-sulfopropyl)azanium is CCCCCCCCCCCCOCCOC(=O)C[N+](C)(C)CCCS(=O)(=O)O.
What is the InChIKey of [2-(2-dodecoxyethoxy)-2-oxoethyl]-dimethyl-(3-sulfopropyl)azanium?
The InChIKey is CNSOBBOIJAQHNA-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H43NO6S/c1-4-5-6-7-8-9-10-11-12-13-16-27-17-18-28-21(23)20-22(2,3)15-14-19-29(24,25)26/h4-20H2,1-3H3/p+1.
What are the key properties of [2-(2-dodecoxyethoxy)-2-oxoethyl]-dimethyl-(3-sulfopropyl)azanium?
[2-(2-dodecoxyethoxy)-2-oxoethyl]-dimethyl-(3-sulfopropyl)azanium has a molecular weight of 438.65 g/mol, XLogP of 3.82, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-dodecoxyethoxy)-2-oxoethyl]-dimethyl-(3-sulfopropyl)azanium is sourced from PubChem (CID 177466238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).