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

HCID 57711

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Basic information

CAS: 100310-87-0
Standard SMILES: CC[NH+](CC)CCOCCC1(C)Oc2ccc(C)cc2O1.O=C(O)CC(CO)(C(=O)[O-])C(=O)O
InChIKey: TZCXITBJROTPMX-UHFFFAOYSA-N
Molecular formula: C23H35NO10
Average molar mass: 485.5 g/mol
Monoisotopic mass: 485.22609631

Names & identifiers

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

Names & synonyms

2-(2-(2-(Diethylamino)ethoxy)ethyl)-2,5-dimethyl-1,3-benzodioxole citrate1,3-BENZODIOXOLE, 2-(2-(2-(DIETHYLAMINO)ETHOXY)ETHYL)-2,5-DIMETHYL-, CITRATERefChem:217841100310-87-0

Database identifiers

CAS: 100310-87-0
PubChem CID: 57711

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: 548

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