Isoxazole, 3-(2-(diethylamino)ethyl)-5-methyl-, citrate (1:1)

HCID 13779

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Basic information

CAS: 971-71-1
Standard SMILES: CC[NH+](CC)CCc1cc(C)on1.O=C(O)CC(O)(CC(=O)O)C(=O)[O-]
InChIKey: VCXGQCILUVIUMB-UHFFFAOYSA-N
Molecular formula: C16H26N2O8
Average molar mass: 374.39 g/mol
Monoisotopic mass: 374.16891579

Names & identifiers

Preferred name: Isoxazole, 3-(2-(diethylamino)ethyl)-5-methyl-, citrate (1:1)
IUPAC: 2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;diethyl-[2-(5-methyl-1,2-oxazol-3-yl)ethyl]azanium

Names & synonyms

3-(2-(Diethylamino)ethyl)-5-methylisoxazole citrate971-71-1ISOXAZOLE, 3-(2-(DIETHYLAMINO)ETHYL)-5-METHYL-, CITRATE (1:1)DTXSID80242704RefChem:350199DTXCID701651952-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;diethyl-[2-(5-methyl-1,2-oxazol-3-yl)ethyl]azaniumN,N-Diethyl-2-(5-methyl-1,2-oxazol-3-yl)ethan-1-aminium 3-carboxy-2-(carboxymethyl)-2-hydroxypropanoateN,N-diethyl-2-(5-methyl-1,2-oxazol-3-yl)ethanaminium 3-carboxy-2-(carboxymethyl)-2-hydroxypropanoate; ISOXAZOLE,3-(2-(DIETHYLAMINO)ETHYL)-5-METHYL-,CITRATE (1:1); 3-(2-(Diethylamino)ethyl)-5-methylisoxazole citrate;

Database identifiers

CAS: 971-71-1
PubChem CID: 13779
DTXSID: DTXSID80242704

Properties

Computed structural properties

Topological polar surface area: 165 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 9
Rotatable bonds: 9
Heavy atoms: 26
Formal charge: 0
Complexity: 359

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