1-[(3,5-dinitrophenyl)methyl]-2,3,3-trimethyl-indol-1-ium-5-sulfonic acid bromide

Systemtic Name: 1-[(3,5-dinitrophenyl)methyl]-2,3,3-trimethyl-indol-1-ium-5-sulfonic acid bromide Openeye Name: 1-[(3,5-dinitrophenyl)methyl]-2,3,3-trimethyl-indol-1-ium-5-sulfonic acid bromide CAS Name: 1-[(3,5-dinitrophenyl)methyl]-2,3,3-trimethyl-5-indol-1-iumsulfonic acid bromide IUPAC Name: 1-[(3,5-dinitrophenyl)methyl]-2,3,3-trimethylindol-1-ium-5-sulfonic acid bromide Traditional Name: 1-(3,5-dinitrobenzyl)-2,3,3-trimethyl-indol-1-ium-5-sulfonic acid bromide Formula: C18H18BrN3O7S MolecularWeight: 500.32042

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=[N+](C2=C(C1(C)C)C=C(C=C2)S(=O)(=O)O)CC3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-].[Br-]

Isomeric SMILES

CC1=[N+](C2=C(C1(C)C)C=C(C=C2)S(=O)(=O)O)CC3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-].[Br-]

InChI

InChI=1S/C18H17N3O7S.BrH/c1-11-18(2,3)16-9-15(29(26,27)28)4-5-17(16)19(11)10-12-6-13(20(22)23)8-14(7-12)21(24)25;/h4-9H,10H2,1-3H3;1H