1,3-Benzodioxole, 2-(2-(2-(diethylamino)ethoxy)ethyl)-4-methoxy-2-methyl-, citrate

HCID 57713

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Basic information

CAS: 100310-88-1
Standard SMILES: CC[NH+](CC)CCOCCC1(C)Oc2cccc(OC)c2O1.O=C(O)CC(CO)(C(=O)[O-])C(=O)O
InChIKey: JVQDWHJSONHIIM-UHFFFAOYSA-N
Molecular formula: C23H35NO11
Average molar mass: 501.5 g/mol
Monoisotopic mass: 501.22101093

Names & identifiers

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

Names & synonyms

1,3-Benzodioxole, 2-(2-(2-(diethylamino)ethoxy)ethyl)-4-methoxy-2-methyl-, citrate100310-88-12-(2-(2-(Diethylamino)ethoxy)ethyl)-4-methoxy-2-methyl-1,3-benzodioxole citrateRefChem:217844

Database identifiers

CAS: 100310-88-1
PubChem CID: 57713

Properties

Computed structural properties

Topological polar surface area: 176 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 11
Rotatable bonds: 13
Heavy atoms: 35
Formal charge: 0
Complexity: 564

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