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

HCID 57717

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Basic information

CAS: 100310-90-5
Standard SMILES: CC[NH+](CC)CCOCCC1(c2ccccc2)Oc2ccccc2O1.O=C(O)CC(CO)(C(=O)[O-])C(=O)O
InChIKey: QCLGENWSXIGSJC-UHFFFAOYSA-N
Molecular formula: C27H35NO10
Average molar mass: 533.6 g/mol
Monoisotopic mass: 533.22609631

Names & identifiers

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

Names & synonyms

1,3-BENZODIOXOLE, 2-(2-(2-(DIETHYLAMINO)ETHOXY)ETHYL)-2-PHENYL-, CITRATE100310-90-52-(2-(2-(Diethylamino)ethoxy)ethyl)-2-phenyl-1,3-benzodioxole citrateDTXSID90143137RefChem:217843DTXCID2065628N,N-Diethyl-2-[2-(2-phenyl-2H-1,3-benzodioxol-2-yl)ethoxy]ethan-1-aminium 2-carboxy-2-(carboxymethyl)-3-hydroxypropanoate

Database identifiers

CAS: 100310-90-5
PubChem CID: 57717
DTXSID: DTXSID90143137

Properties

Computed structural properties

Topological polar surface area: 167 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 10
Rotatable bonds: 13
Heavy atoms: 38
Formal charge: 0
Complexity: 605

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