3,3-diethyl-1-methyl-4H-isoquinolin-2-ium; 2,4,6-trinitrophenolate

Systemtic Name: 3,3-diethyl-1-methyl-4H-isoquinolin-2-ium; 2,4,6-trinitrophenolate Openeye Name: 3,3-diethyl-1-methyl-4H-isoquinolin-2-ium; 2,4,6-trinitrophenolate CAS Name: 3,3-diethyl-1-methyl-4H-isoquinolin-2-ium; 2,4,6-trinitrophenolate IUPAC Name: 3,3-diethyl-1-methyl-4H-isoquinolin-2-ium; 2,4,6-trinitrophenolate Traditional Name: 3,3-diethyl-1-methyl-4H-isoquinolin-2-ium picrate Formula: C20H22N4O7 MolecularWeight: 430.41128

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Descriptors Computed from Structure

Canonical SMILES:

CCC1(CC2=CC=CC=C2C(=[NH+]1)C)CC.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CCC1(CC2=CC=CC=C2C(=[NH+]1)C)CC.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C14H19N.C6H3N3O7/c1-4-14(5-2)10-12-8-6-7-9-13(12)11(3)15-14;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h6-9H,4-5,10H2,1-3H3;1-2,10H