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

HCID 57721

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Basic information

CAS: 100310-92-7
Standard SMILES: CC[NH+](CC)CCCOCCC1(C)Oc2ccccc2O1.O=C(O)CC(CO)(C(=O)[O-])C(=O)O
InChIKey: COUVZDAKMKJVID-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-(3-(diethylamino)propoxy)ethyl)-2-methyl-, citrate
IUPAC: 2-carboxy-4-hydroxy-2-(hydroxymethyl)-4-oxobutanoate;diethyl-[3-[2-(2-methyl-1,3-benzodioxol-2-yl)ethoxy]propyl]azanium

Names & synonyms

1,3-BENZODIOXOLE, 2-(2-(3-(DIETHYLAMINO)PROPOXY)ETHYL)-2-METHYL-, CITRATE100310-92-72-(2-(3-(Diethylamino)propoxy)ethyl)-2-methyl-1,3-benzodioxole citrateDTXSID10143139RefChem:217848DTXCID6065630N,N-Diethyl-3-[2-(2-methyl-2H-1,3-benzodioxol-2-yl)ethoxy]propan-1-aminium 2-carboxy-2-(carboxymethyl)-3-hydroxypropanoate

Database identifiers

CAS: 100310-92-7
PubChem CID: 57721
DTXSID: DTXSID10143139

Properties

Computed structural properties

Topological polar surface area: 167 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 10
Rotatable bonds: 13
Heavy atoms: 34
Formal charge: 0
Complexity: 520

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