3-ethyl-1,1,2-trimethyl-benzo[e]indol-3-ium-6,8-disulfonate; 4-methylbenzenesulfonate

Systemtic Name: 3-ethyl-1,1,2-trimethyl-benzo[e]indol-3-ium-6,8-disulfonate; 4-methylbenzenesulfonate Openeye Name: 3-ethyl-1,1,2-trimethyl-benzo[e]indol-3-ium-6,8-disulfonate; 4-methylbenzenesulfonate CAS Name: 3-ethyl-1,1,2-trimethylbenzo[e]indol-3-ium-6,8-disulfonate; 4-methylbenzenesulfonate IUPAC Name: 3-ethyl-1,1,2-trimethylbenzo[e]indol-3-ium-6,8-disulfonate; 4-methylbenzenesulfonate Traditional Name: 3-ethyl-1,1,2-trimethyl-benz[e]indol-3-ium-6,8-disulfonate tosylate Formula: C24H25NO9S3-2 MolecularWeight: 567.6516

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1=C(C(C2=C1C=CC3=C(C=C(C=C32)S(=O)(=O)[O-])S(=O)(=O)[O-])(C)C)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CC[N+]1=C(C(C2=C1C=CC3=C(C=C(C=C32)S(=O)(=O)[O-])S(=O)(=O)[O-])(C)C)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C17H19NO6S2.C7H8O3S/c1-5-18-10(2)17(3,4)16-13-8-11(25(19,20)21)9-15(26(22,23)24)12(13)6-7-14(16)18;1-6-2-4-7(5-3-6)11(8,9)10/h6-9H,5H2,1-4H3,(H-,19,20,21,22,23,24);2-5H,1H3,(H,8,9,10)/p-2