trisodium; 1,4-dimethylbenzene; 6-oxidanylpyrene-1,2,3-trisulfonic acid; pyridin-1-ium; pentabromide

Systemtic Name: trisodium; 1,4-dimethylbenzene; 6-oxidanylpyrene-1,2,3-trisulfonic acid; pyridin-1-ium; pentabromide Openeye Name: trisodium; 6-hydroxypyrene-1,2,3-trisulfonic acid; p-xylene; pyridin-1-ium; pentabromide CAS Name: trisodium; 6-hydroxypyrene-1,2,3-trisulfonic acid; pyridin-1-ium; 1,4-xylene; pentabromide IUPAC Name: trisodium; 6-hydroxypyrene-1,2,3-trisulfonic acid; pyridin-1-ium; 1,4-xylene; pentabromide Traditional Name: trisodium; 6-hydroxypyrene-1,2,3-trisulfonic acid; p-xylene; pyridin-1-ium; pentabromide Formula: C34H32Br5N2Na3O10S3 MolecularWeight: 1193.30959

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C.C1=CC=[NH+]C=C1.C1=CC=[NH+]C=C1.C1=CC2=C3C(=C(C(=C2S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)C=CC4=C(C=CC1=C43)O.[Na+].[Na+].[Na+].[Br-].[Br-].[Br-].[Br-].[Br-]

Isomeric SMILES

CC1=CC=C(C=C1)C.C1=CC=[NH+]C=C1.C1=CC=[NH+]C=C1.C1=CC2=C3C(=C(C(=C2S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)C=CC4=C(C=CC1=C43)O.[Na+].[Na+].[Na+].[Br-].[Br-].[Br-].[Br-].[Br-]

InChI

InChI=1S/C16H10O10S3.C8H10.2C5H5N.5BrH.3Na/c17-11-6-2-7-1-3-9-13-10(5-4-8(11)12(7)13)15(28(21,22)23)16(29(24,25)26)14(9)27(18,19)20;1-7-3-5-8(2)6-4-7;2*1-2-4-6-5-3-1;;;;;;;;/h1-6,17H,(H,18,19,20)(H,21,22,23)(H,24,25,26);3-6H,1-2H3;2*1-5H;5*1H;;;/q;;;;;;;;;3*+1/p-3