1,3-Benzodioxole, 5-chloro-2-(2-(2-(diethylamino)ethoxy)ethyl)-2-methyl-, citrate

HCID 57710

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Basic information

CAS: 100310-86-9
Standard SMILES: CC[NH+](CC)CCOCCC1(C)Oc2ccc(Cl)cc2O1.O=C([O-])CC(CO)(C(=O)O)C(=O)O
InChIKey: PNGRVXGYHJHJBM-UHFFFAOYSA-N
Molecular formula: C22H32ClNO10
Average molar mass: 505.9 g/mol
Monoisotopic mass: 505.1714739

Names & identifiers

Preferred name: 1,3-Benzodioxole, 5-chloro-2-(2-(2-(diethylamino)ethoxy)ethyl)-2-methyl-, citrate
IUPAC: 3-carboxy-4-hydroxy-3-(hydroxymethyl)-4-oxobutanoate;2-[2-(5-chloro-2-methyl-1,3-benzodioxol-2-yl)ethoxy]ethyl-diethylazanium

Names & synonyms

100310-86-91,3-Benzodioxole, 5-chloro-2-(2-(2-(diethylamino)ethoxy)ethyl)-2-methyl-, citrate5-Chloro-2-(2-(2-(diethylamino)ethoxy)ethyl)-2-methyl-1,3-benzodioxole citrateRefChem:217887

Database identifiers

CAS: 100310-86-9
PubChem CID: 57710

Properties

Computed structural properties

Topological polar surface area: 167 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 10
Rotatable bonds: 12
Heavy atoms: 34
Formal charge: 0
Complexity: 538

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