(2Z)-3-(6-azanylhexyl)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid

Systemtic Name: (2Z)-3-(6-azanylhexyl)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid Openeye Name: (2Z)-3-(6-aminohexyl)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indoline-5-sulfonic acid CAS Name: (2Z)-3-(6-aminohexyl)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)-2-indol-1-iumyl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)-5-indolesulfonic acid IUPAC Name: (2Z)-3-(6-aminohexyl)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid Traditional Name: (2Z)-3-(6-aminohexyl)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indoline-5-sulfonic acid Formula: C36H50N3O12S4+ MolecularWeight: 845.0551

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C2=C(C=CC(=C2)S(=O)(=O)O)[N+](=C1C=CC=CC=C3C(C4=C(N3CCCS(=O)(=O)O)C=CC(=C4)S(=O)(=O)O)(C)CCCCCCN)CCCS(=O)(=O)O)C

Isomeric SMILES

CC1(C2=C(C=CC(=C2)S(=O)(=O)O)[N+](=C1/C=C/C=C/C=C\3/C(C4=C(N3CCCS(=O)(=O)O)C=CC(=C4)S(=O)(=O)O)(C)CCCCCCN)CCCS(=O)(=O)O)C

InChI

InChI=1S/C36H49N3O12S4/c1-35(2)29-25-27(54(46,47)48)15-17-31(29)38(21-11-23-52(40,41)42)33(35)13-7-6-8-14-34-36(3,19-9-4-5-10-20-37)30-26-28(55(49,50)51)16-18-32(30)39(34)22-12-24-53(43,44)45/h6-8,13-18,25-26H,4-5,9-12,19-24,37H2,1-3H3,(H3-,40,41,42,43,44,45,46,47,48,49,50,51)/p+1