(2E)-2-[(2E,4E,6E)-4-[3-[2-[6-[2,5-bis(oxidanylidene)pyrrol-1-yl]hexylamino]-2-oxidanylidene-ethoxy]propyl]-7-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfoethyl)indole-5-sulfonic acid

Systemtic Name: (2E)-2-[(2E,4E,6E)-4-[3-[2-[6-[2,5-bis(oxidanylidene)pyrrol-1-yl]hexylamino]-2-oxidanylidene-ethoxy]propyl]-7-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfoethyl)indole-5-sulfonic acid Openeye Name: (2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]-4-[3-[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-2-oxo-ethoxy]propyl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfoethyl)indoline-5-sulfonic acid CAS Name: (2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)-2-indol-1-iumyl]-4-[3-[2-[6-(2,5-dioxo-1-pyrrolyl)hexylamino]-2-oxoethoxy]propyl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfoethyl)-5-indolesulfonic acid IUPAC Name: (2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]-4-[3-[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-2-oxoethoxy]propyl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfoethyl)indole-5-sulfonic acid Traditional Name: (2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]-4-[3-[2-keto-2-(6-maleimidohexylamino)ethoxy]propyl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfoethyl)indoline-5-sulfonic acid Formula: C46H59N4O16S4+ MolecularWeight: 1052.23786

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C2=C(C=CC(=C2)S(=O)(=O)O)[N+](=C1C=CC=C(CCCOCC(=O)NCCCCCCN3C(=O)C=CC3=O)C=CC=C4C(C5=C(N4CCS(=O)(=O)O)C=CC(=C5)S(=O)(=O)O)(C)C)CCS(=O)(=O)O)C

Isomeric SMILES

CC1(C2=C(C=CC(=C2)S(=O)(=O)O)[N+](=C1/C=C/C=C(\CCCOCC(=O)NCCCCCCN3C(=O)C=CC3=O)/C=C/C=C/4\C(C5=C(N4CCS(=O)(=O)O)C=CC(=C5)S(=O)(=O)O)(C)C)CCS(=O)(=O)O)C

InChI

InChI=1S/C46H58N4O16S4/c1-45(2)36-30-34(69(60,61)62)17-19-38(36)48(25-28-67(54,55)56)40(45)15-9-12-33(14-11-27-66-32-42(51)47-23-7-5-6-8-24-50-43(52)21-22-44(50)53)13-10-16-41-46(3,4)37-31-35(70(63,64)65)18-20-39(37)49(41)26-29-68(57,58)59/h9-10,12-13,15-22,30-31H,5-8,11,14,23-29,32H2,1-4H3,(H4-,47,51,54,55,56,57,58,59,60,61,62,63,64,65)/p+1