2-diethylaminoethyl 2-cyclohexa-1,3-dien-1-yl-1,4-benzodioxine-3-carboxylate; 2-oxidanylpropane-1,2,3-tricarboxylate

Systemtic Name: 2-diethylaminoethyl 2-cyclohexa-1,3-dien-1-yl-1,4-benzodioxine-3-carboxylate; 2-oxidanylpropane-1,2,3-tricarboxylate Openeye Name: 2-diethylaminoethyl 2-cyclohexa-1,3-dien-1-yl-1,4-benzodioxine-3-carboxylate citrate CAS Name: 2-(1-cyclohexa-1,3-dienyl)-1,4-benzodioxin-3-carboxylic acid 2-diethylaminoethyl ester; 2-hydroxypropane-1,2,3-tricarboxylate IUPAC Name: 2-diethylaminoethyl 2-cyclohexa-1,3-dien-1-yl-1,4-benzodioxine-3-carboxylate; 2-hydroxypropane-1,2,3-tricarboxylate Traditional Name: 2-cyclohexa-1,3-dien-1-yl-1,4-benzodioxin-3-carboxylic acid 2-diethylaminoethyl ester citrate Formula: C27H30NO11-3 MolecularWeight: 544.5272

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)CCOC(=O)C1=C(OC2=CC=CC=C2O1)C3=CC=CCC3.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O

Isomeric SMILES

CCN(CC)CCOC(=O)C1=C(OC2=CC=CC=C2O1)C3=CC=CCC3.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O

InChI

InChI=1S/C21H25NO4.C6H8O7/c1-3-22(4-2)14-15-24-21(23)20-19(16-10-6-5-7-11-16)25-17-12-8-9-13-18(17)26-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-6,8-10,12-13H,3-4,7,11,14-15H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3