1,1,2-trimethyl-3-(6-oxidanyl-6-oxidanylidene-hexyl)benzo[e]indol-3-ium-6,8-disulfonate bromide

Systemtic Name: 1,1,2-trimethyl-3-(6-oxidanyl-6-oxidanylidene-hexyl)benzo[e]indol-3-ium-6,8-disulfonate bromide Openeye Name: 3-(6-hydroxy-6-oxo-hexyl)-1,1,2-trimethyl-benzo[e]indol-3-ium-6,8-disulfonate bromide CAS Name: 3-(6-hydroxy-6-oxohexyl)-1,1,2-trimethylbenzo[e]indol-3-ium-6,8-disulfonate bromide IUPAC Name: 3-(6-hydroxy-6-oxohexyl)-1,1,2-trimethylbenzo[e]indol-3-ium-6,8-disulfonate bromide Traditional Name: 3-(6-hydroxy-6-keto-hexyl)-1,1,2-trimethyl-benz[e]indol-3-ium-6,8-disulfonate bromide Formula: C21H24BrNO8S2-2 MolecularWeight: 562.45116

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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.[Br-]

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.[Br-]

InChI

InChI=1S/C21H25NO8S2.BrH/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);1H/p-2