Sodium 1-(carboxymethyl)-2-heptadecyl-4,5-dihydro-1-(2-hydroxyethyl)-1H-imidazolium hydroxide

HCID 83072

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Basic information

CAS: 13039-27-5
Standard SMILES: CCCCCCCCCCCCCCCCCC1=NCC[N+]1(CCO)CC(=O)[O-].[Na+].[OH-]
InChIKey: DEPFQLUZPKASPT-UHFFFAOYSA-M
Molecular formula: C24H47N2NaO4
Average molar mass: 450.6 g/mol
Monoisotopic mass: 450.34335227

Names & identifiers

Preferred name: Sodium 1-(carboxymethyl)-2-heptadecyl-4,5-dihydro-1-(2-hydroxyethyl)-1H-imidazolium hydroxide
IUPAC: sodium;2-[2-heptadecyl-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]acetate;hydroxide

Names & synonyms

Sodium 1-(carboxymethyl)-2-heptadecyl-4,5-dihydro-1-(2-hydroxyethyl)-1H-imidazolium hydroxide13039-27-5EINECS 235-906-7DTXSID00926711DEPFQLUZPKASPT-UHFFFAOYSA-Msodium;2-[2-heptadecyl-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]acetate;hydroxideSodium hydroxide--[2-heptadecyl-1-(2-hydroxyethyl)-4,5-dihydro-1H-imidazol-1-ium-1-yl]acetate (1/1/1)

Database identifiers

CAS: 13039-27-5
PubChem CID: 83072
DTXSID: DTXSID00926711
EC Number: 235-906-7

Properties

Computed structural properties

Topological polar surface area: 73.7 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 19
Heavy atoms: 31
Formal charge: 0
Complexity: 448

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