6-(1,1,2-trimethyl-6,8-disulfo-benzo[e]indol-3-ium-3-yl)hexanoic acid

Systemtic Name: 6-(1,1,2-trimethyl-6,8-disulfo-benzo[e]indol-3-ium-3-yl)hexanoic acid Openeye Name: 6-(1,1,2-trimethyl-6,8-disulfo-benzo[e]indol-3-ium-3-yl)hexanoic acid CAS Name: 6-(1,1,2-trimethyl-6,8-disulfo-3-benzo[e]indol-3-iumyl)hexanoic acid IUPAC Name: 6-(1,1,2-trimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl)hexanoic acid Traditional Name: 6-(1,1,2-trimethyl-6,8-disulfo-benz[e]indol-3-ium-3-yl)hexanoic acid Formula: C21H26NO8S2+ MolecularWeight: 484.56304

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=[N+](C2=C(C1(C)C)C3=CC(=CC(=C3C=C2)S(=O)(=O)O)S(=O)(=O)O)CCCCCC(=O)O

Isomeric SMILES

CC1=[N+](C2=C(C1(C)C)C3=CC(=CC(=C3C=C2)S(=O)(=O)O)S(=O)(=O)O)CCCCCC(=O)O

InChI

InChI=1S/C21H25NO8S2/c1-13-21(2,3)20-16-11-14(31(25,26)27)12-18(32(28,29)30)15(16)8-9-17(20)22(13)10-6-4-5-7-19(23)24/h8-9,11-12H,4-7,10H2,1-3H3,(H2-,23,24,25,26,27,28,29,30)/p+1