Carbaton

HCID 128271

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Basic information

CAS: 103171-42-2
Standard SMILES: CC1=C(C(=O)OCC(=O)[O-])CC(C(=O)OCC(=O)[O-])=C(C)N1.[Na+].[Na+]
InChIKey: BGIRBEKPXNDRDM-UHFFFAOYSA-L
Molecular formula: C13H13NNa2O8
Average molar mass: 357.22 g/mol
Monoisotopic mass: 357.04365494

Names & identifiers

Preferred name: Carbaton
IUPAC: disodium;2-[5-(carboxylatomethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-3-carbonyl]oxyacetate
English name: carbaton
Molecular formula: C13H13NNa2O8
Molecular weight: 357.22376

Names & synonyms

Carbaton103171-42-2DTXSID00145682RefChem:123490DTXCID8068173disodium;2-[5-(carboxylatomethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-3-carbonyl]oxyacetateDisodium 2,2'-[(2,6-dimethyl-1,4-dihydropyridine-3,5-diyl)bis(carbonyloxy)]diacetate

Database identifiers

CAS: 103171-42-2
PubChem CID: 128271
DTXSID: DTXSID00145682

Properties

Computed structural properties

Topological polar surface area: 145 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 9
Rotatable bonds: 6
Heavy atoms: 24
Formal charge: 0
Complexity: 526

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