dimethyl-[2-(4-nonoxy-4-oxobutanoyl)oxyethyl]-(3-sulfopropyl)azanium

C20H40NO7S+ — CID 59280959

IUPACdimethyl-[2-(4-nonoxy-4-oxobutanoyl)oxyethyl]-(3-sulfopropyl)azanium
SMILESCCCCCCCCCOC(=O)CCC(=O)OCC[N+](C)(C)CCCS(=O)(=O)O
InChIInChI=1S/C20H39NO7S/c1-4-5-6-7-8-9-10-16-27-19(22)12-13-20(23)28-17-15-21(2,3)14-11-18-29(24,25)26/h4-18H2,1-3H3/p+1
InChIKeyQSXSLVSSRCMHKI-UHFFFAOYSA-O
MW438.61 g/mol
LogP2.96
Rot. Bonds18

About dimethyl-[2-(4-nonoxy-4-oxobutanoyl)oxyethyl]-(3-sulfopropyl)azanium

dimethyl-[2-(4-nonoxy-4-oxobutanoyl)oxyethyl]-(3-sulfopropyl)azanium (PubChem CID 59280959) has the molecular formula C20H40NO7S+ and a molecular weight of 438.61 g/mol. Its IUPAC name is dimethyl-[2-(4-nonoxy-4-oxobutanoyl)oxyethyl]-(3-sulfopropyl)azanium.

Molecular Properties

Compound Namedimethyl-[2-(4-nonoxy-4-oxobutanoyl)oxyethyl]-(3-sulfopropyl)azanium
PubChem CID59280959
Molecular FormulaC20H40NO7S+
Molecular Weight438.61 g/mol
Exact Mass438.25
IUPAC Namedimethyl-[2-(4-nonoxy-4-oxobutanoyl)oxyethyl]-(3-sulfopropyl)azanium
SMILESCCCCCCCCCOC(=O)CCC(=O)OCC[N+](C)(C)CCCS(=O)(=O)O
InChIInChI=1S/C20H39NO7S/c1-4-5-6-7-8-9-10-16-27-19(22)12-13-20(23)28-17-15-21(2,3)14-11-18-29(24,25)26/h4-18H2,1-3H3/p+1
InChIKeyQSXSLVSSRCMHKI-UHFFFAOYSA-O
XLogP2.96
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.61
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

CID 172860627
CID 172860627
hexadecyl-[2-[9-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-9-oxononanoyl]oxyethyl]-dimethylazanium
CID 11766379
3-heptanoyloxypropane-1-sulfonic acid
CID 165097542
2-[7-[2-[dimethyl(octyl)azaniumyl]ethoxy]-7-oxoheptanoyl]oxyethyl-dimethyl-octylazanium
CID 10259092
[2-(2-dodecoxyethoxy)-2-oxoethyl]-dimethyl-(3-sulfopropyl)azanium
CID 177466238
12-[dimethyl(3-sulfopropyl)azaniumyl]dodecyl-dodecyl-dimethylazanium
CID 15497410
8-[dimethyl(3-sulfopropyl)azaniumyl]octyl-dodecyl-dimethylazanium
CID 11753426
hexadecyl-[2-[8-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-8-oxooctanoyl]oxyethyl]-dimethylazanium dichloride
CID 175686305
hexyl-[2-[6-[2-[hexyl(dimethyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl]-dimethylazanium dibromide
CID 10008992
2-[6-[2-[dimethyl(tetradecyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl-dimethyl-tetradecylazanium dibromide
CID 10259942
dodecyl-[2-[10-[2-[dodecyl(dimethyl)azaniumyl]ethoxy]-10-oxodecanoyl]oxyethyl]-dimethylazanium dibromide
CID 10440557
dimethyl-(2-nonoxyethyl)-(4-sulfobutyl)azanium
CID 134165235

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-(4-nonoxy-4-oxobutanoyl)oxyethyl]-(3-sulfopropyl)azanium?
The IUPAC name of dimethyl-[2-(4-nonoxy-4-oxobutanoyl)oxyethyl]-(3-sulfopropyl)azanium (CID 59280959) is dimethyl-[2-(4-nonoxy-4-oxobutanoyl)oxyethyl]-(3-sulfopropyl)azanium.
What is the SMILES notation for dimethyl-[2-(4-nonoxy-4-oxobutanoyl)oxyethyl]-(3-sulfopropyl)azanium?
The canonical SMILES for dimethyl-[2-(4-nonoxy-4-oxobutanoyl)oxyethyl]-(3-sulfopropyl)azanium is CCCCCCCCCOC(=O)CCC(=O)OCC[N+](C)(C)CCCS(=O)(=O)O.
What is the InChIKey of dimethyl-[2-(4-nonoxy-4-oxobutanoyl)oxyethyl]-(3-sulfopropyl)azanium?
The InChIKey is QSXSLVSSRCMHKI-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H39NO7S/c1-4-5-6-7-8-9-10-16-27-19(22)12-13-20(23)28-17-15-21(2,3)14-11-18-29(24,25)26/h4-18H2,1-3H3/p+1.
What are the key properties of dimethyl-[2-(4-nonoxy-4-oxobutanoyl)oxyethyl]-(3-sulfopropyl)azanium?
dimethyl-[2-(4-nonoxy-4-oxobutanoyl)oxyethyl]-(3-sulfopropyl)azanium has a molecular weight of 438.61 g/mol, XLogP of 2.96, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-(4-nonoxy-4-oxobutanoyl)oxyethyl]-(3-sulfopropyl)azanium is sourced from PubChem (CID 59280959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).