5-(1,3-benzodioxol-5-ylmethyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium; 2,4,6-trinitrophenolate

Systemtic Name: 5-(1,3-benzodioxol-5-ylmethyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium; 2,4,6-trinitrophenolate Openeye Name: 5-(1,3-benzodioxol-5-ylmethyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium; 2,4,6-trinitrophenolate CAS Name: 5-(1,3-benzodioxol-5-ylmethyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium; 2,4,6-trinitrophenolate IUPAC Name: 5-(1,3-benzodioxol-5-ylmethyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium; 2,4,6-trinitrophenolate Traditional Name: 5-piperonyl-7,8-dihydro-[1,3]dioxol[4,5-g]isoquinolin-6-ium picrate Formula: C24H18N4O11 MolecularWeight: 538.41992

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+]=C(C2=CC3=C(C=C21)OCO3)CC4=CC5=C(C=C4)OCO5.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

C1C[NH+]=C(C2=CC3=C(C=C21)OCO3)CC4=CC5=C(C=C4)OCO5.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C18H15NO4.C6H3N3O7/c1-2-15-16(21-9-20-15)6-11(1)5-14-13-8-18-17(22-10-23-18)7-12(13)3-4-19-14;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,6-8H,3-5,9-10H2;1-2,10H