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

HCID 57715

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Basic information

CAS: 100310-89-2
Standard SMILES: CC[NH+](CC)CCOCCC1(C)Oc2ccccc2O1.O=C(O)CC(CO)(C(=O)[O-])C(=O)O
InChIKey: WBJWHWWKFZWJKH-UHFFFAOYSA-N
Molecular formula: C22H33NO10
Average molar mass: 471.5 g/mol
Monoisotopic mass: 471.21044625

Names & identifiers

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

Names & synonyms

1,3-BENZODIOXOLE, 2-(2-(2-(DIETHYLAMINO)ETHOXY)ETHYL)-2-METHYL-, CITRATE100310-89-22-(2-(2-(Diethylamino)ethoxy)ethyl)-2-methyl-1,3-benzodioxole citrateDTXSID30143136RefChem:217842DTXCID7065627N,N-Diethyl-2-[2-(2-methyl-2H-1,3-benzodioxol-2-yl)ethoxy]ethan-1-aminium 2-carboxy-2-(carboxymethyl)-3-hydroxypropanoate

Database identifiers

CAS: 100310-89-2
PubChem CID: 57715
DTXSID: DTXSID30143136

Properties

Computed structural properties

Topological polar surface area: 167 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 10
Rotatable bonds: 12
Heavy atoms: 33
Formal charge: 0
Complexity: 507

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