6-(2,3,3-trimethyl-5,7-disulfo-benzo[e]indol-3-ium-1-yl)hexanoic acid

Systemtic Name: 6-(2,3,3-trimethyl-5,7-disulfo-benzo[e]indol-3-ium-1-yl)hexanoic acid Openeye Name: 6-(2,3,3-trimethyl-5,7-disulfo-benzo[e]indol-3-ium-1-yl)hexanoic acid CAS Name: 6-(2,3,3-trimethyl-5,7-disulfo-1-benzo[e]indol-3-iumyl)hexanoic acid IUPAC Name: 6-(2,3,3-trimethyl-5,7-disulfobenzo[e]indol-3-ium-1-yl)hexanoic acid Traditional Name: 6-(2,3,3-trimethyl-5,7-disulfo-benz[e]indol-3-ium-1-yl)hexanoic acid Formula: C21H26NO8S2+ MolecularWeight: 484.56304

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C2=C3C=CC(=CC3=C(C=C2[N+]1(C)C)S(=O)(=O)O)S(=O)(=O)O)CCCCCC(=O)O

Isomeric SMILES

CC1=C(C2=C3C=CC(=CC3=C(C=C2[N+]1(C)C)S(=O)(=O)O)S(=O)(=O)O)CCCCCC(=O)O

InChI

InChI=1S/C21H25NO8S2/c1-13-15(7-5-4-6-8-20(23)24)21-16-10-9-14(31(25,26)27)11-17(16)19(32(28,29)30)12-18(21)22(13,2)3/h9-12H,4-8H2,1-3H3,(H2-,23,24,25,26,27,28,29,30)/p+1