sodium 9-[2-[carboxylatomethyl(dimethyl)azaniumyl]ethoxy]-10-hydroxyoctadecanoate

C24H46NNaO6 — CID 176816204

IUPACsodium 9-[2-[carboxylatomethyl(dimethyl)azaniumyl]ethoxy]-10-hydroxyoctadecanoate
SMILESCCCCCCCCC(O)C(CCCCCCCC(=O)[O-])OCC[N+](C)(C)CC(=O)[O-].[Na+]
InChIInChI=1S/C24H47NO6.Na/c1-4-5-6-7-9-12-15-21(26)22(16-13-10-8-11-14-17-23(27)28)31-19-18-25(2,3)20-24(29)30;/h21-22,26H,4-20H2,1-3H3,(H-,27,28,29,30);/q;+1/p-1
InChIKeyFVUURJSXPCUSKT-UHFFFAOYSA-M
MW467.62 g/mol
LogP-1.21
Rot. Bonds22

About sodium 9-[2-[carboxylatomethyl(dimethyl)azaniumyl]ethoxy]-10-hydroxyoctadecanoate

sodium 9-[2-[carboxylatomethyl(dimethyl)azaniumyl]ethoxy]-10-hydroxyoctadecanoate (PubChem CID 176816204) has the molecular formula C24H46NNaO6 and a molecular weight of 467.62 g/mol. Its IUPAC name is sodium 9-[2-[carboxylatomethyl(dimethyl)azaniumyl]ethoxy]-10-hydroxyoctadecanoate.

Molecular Properties

Compound Namesodium 9-[2-[carboxylatomethyl(dimethyl)azaniumyl]ethoxy]-10-hydroxyoctadecanoate
PubChem CID176816204
Molecular FormulaC24H46NNaO6
Molecular Weight467.62 g/mol
Exact Mass467.32
IUPAC Namesodium 9-[2-[carboxylatomethyl(dimethyl)azaniumyl]ethoxy]-10-hydroxyoctadecanoate
SMILESCCCCCCCCC(O)C(CCCCCCCC(=O)[O-])OCC[N+](C)(C)CC(=O)[O-].[Na+]
InChIInChI=1S/C24H47NO6.Na/c1-4-5-6-7-9-12-15-21(26)22(16-13-10-8-11-14-17-23(27)28)31-19-18-25(2,3)20-24(29)30;/h21-22,26H,4-20H2,1-3H3,(H-,27,28,29,30);/q;+1/p-1
InChIKeyFVUURJSXPCUSKT-UHFFFAOYSA-M
XLogP-1.21
TPSA109.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.62
LogP ≤ 5-1.21
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'}

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Related Compounds

bis[2-(10-hydroxytetracosan-9-yloxy)ethyl]-dimethylazanium
CID 157460176
disodium;10-hydroxy-9-[2-[2-[2-(10-hydroxy-1-oxooctadecan-9-yl)oxyethoxy]ethoxy]ethoxy]octadecanoate;hydroxide
CID 164710602
(9S,10S)-9,10-dihydroxyoctadecanoate
CID 25201168
tris(9,10-dihydroxyoctadecanoate);(9S,10R)-9,10-dihydroxyoctadecanoate;osmium(4+);tetrakis(oxygen(2-))
CID 173309325
10-decoxy-9-hydroxyoctadecanoic acid
CID 150670526
ethyl-tris[2-(10-hydroxydocosan-9-yloxy)ethyl]azanium chloride
CID 159783957
11-[2-hydroxytetradecyl(dimethyl)azaniumyl]undecanoate
CID 88683102
butyl 7-butoxy-8-hydroxyoctadecanoate
CID 18172628
sodium (12S)-12-hydroxyoctadecanoate
CID 76956600
2-[dodecyl(dimethyl)azaniumyl]acetate
CID 172850444
2-[dimethyl-[2-[2-[2-(2-tetradecoxyethoxy)ethoxy]ethoxy]ethyl]azaniumyl]acetate
CID 177398326
2-acetyloxyethyl-[2-[18-[10-[10-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-9-hydroxyoctadecanoyl]oxydecoxy]-10-hydroxy-18-oxooctadecan-9-yl]oxy-2-oxoethyl]-dimethylazanium
CID 118032784

Frequently Asked Questions

What is the IUPAC name of sodium 9-[2-[carboxylatomethyl(dimethyl)azaniumyl]ethoxy]-10-hydroxyoctadecanoate?
The IUPAC name of sodium 9-[2-[carboxylatomethyl(dimethyl)azaniumyl]ethoxy]-10-hydroxyoctadecanoate (CID 176816204) is sodium 9-[2-[carboxylatomethyl(dimethyl)azaniumyl]ethoxy]-10-hydroxyoctadecanoate.
What is the SMILES notation for sodium 9-[2-[carboxylatomethyl(dimethyl)azaniumyl]ethoxy]-10-hydroxyoctadecanoate?
The canonical SMILES for sodium 9-[2-[carboxylatomethyl(dimethyl)azaniumyl]ethoxy]-10-hydroxyoctadecanoate is CCCCCCCCC(O)C(CCCCCCCC(=O)[O-])OCC[N+](C)(C)CC(=O)[O-].[Na+].
What is the InChIKey of sodium 9-[2-[carboxylatomethyl(dimethyl)azaniumyl]ethoxy]-10-hydroxyoctadecanoate?
The InChIKey is FVUURJSXPCUSKT-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H47NO6.Na/c1-4-5-6-7-9-12-15-21(26)22(16-13-10-8-11-14-17-23(27)28)31-19-18-25(2,3)20-24(29)30;/h21-22,26H,4-20H2,1-3H3,(H-,27,28,29,30);/q;+1/p-1.
What are the key properties of sodium 9-[2-[carboxylatomethyl(dimethyl)azaniumyl]ethoxy]-10-hydroxyoctadecanoate?
sodium 9-[2-[carboxylatomethyl(dimethyl)azaniumyl]ethoxy]-10-hydroxyoctadecanoate has a molecular weight of 467.62 g/mol, XLogP of -1.21, 22 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 9-[2-[carboxylatomethyl(dimethyl)azaniumyl]ethoxy]-10-hydroxyoctadecanoate is sourced from PubChem (CID 176816204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).