sodium (2E)-2-[(2E)-2-[3-[(E)-2-[1-[6-[6-[[1-(2-chlorophenyl)isoquinolin-3-yl]carbonylamino]hexylamino]-6-oxidanylidene-hexyl]-3,3-dimethyl-5-sulfo-indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid

Systemtic Name: sodium (2E)-2-[(2E)-2-[3-[(E)-2-[1-[6-[6-[[1-(2-chlorophenyl)isoquinolin-3-yl]carbonylamino]hexylamino]-6-oxidanylidene-hexyl]-3,3-dimethyl-5-sulfo-indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid Openeye Name: sodium (2E)-2-[(2E)-2-[3-[(E)-2-[1-[6-[6-[[1-(2-chlorophenyl)isoquinoline-3-carbonyl]amino]hexylamino]-6-oxo-hexyl]-3,3-dimethyl-5-sulfo-indol-1-ium-2-yl]vinyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indoline-5-sulfonic acid CAS Name: sodium (2E)-2-[(2E)-2-[3-[(E)-2-[1-[6-[6-[[[1-(2-chlorophenyl)-3-isoquinolinyl]-oxomethyl]amino]hexylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfo-2-indol-1-iumyl]ethenyl]-2-(4-sulfophenoxy)-1-cyclohex-2-enylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)-5-indolesulfonic acid IUPAC Name: sodium (2E)-2-[(2E)-2-[3-[(E)-2-[1-[6-[6-[[1-(2-chlorophenyl)isoquinoline-3-carbonyl]amino]hexylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid Traditional Name: sodium (2E)-2-[(2E)-2-[3-[(E)-2-[1-[6-[6-[[1-(2-chlorophenyl)isoquinoline-3-carbonyl]amino]hexylamino]-6-keto-hexyl]-3,3-dimethyl-5-sulfo-indol-1-ium-2-yl]vinyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indoline-5-sulfonic acid Formula: C68H77ClN5NaO15S4+2 MolecularWeight: 1391.06625

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C2=C(C=CC(=C2)S(=O)(=O)O)[N+](=C1C=CC3=C(C(=CC=C4C(C5=C(N4CCCCS(=O)(=O)O)C=CC(=C5)S(=O)(=O)O)(C)C)CCC3)OC6=CC=C(C=C6)S(=O)(=O)O)CCCCCC(=O)NCCCCCCNC(=O)C7=CC8=CC=CC=C8C(=N7)C9=CC=CC=C9Cl)C.[Na+]

Isomeric SMILES

CC1(C2=C(C=CC(=C2)S(=O)(=O)O)[N+](=C1/C=C/C3=C(/C(=C/C=C/4\C(C5=C(N4CCCCS(=O)(=O)O)C=CC(=C5)S(=O)(=O)O)(C)C)/CCC3)OC6=CC=C(C=C6)S(=O)(=O)O)CCCCCC(=O)NCCCCCCNC(=O)C7=CC8=CC=CC=C8C(=N7)C9=CC=CC=C9Cl)C.[Na+]

InChI

InChI=1S/C68H76ClN5O15S4.Na/c1-67(2)55-44-51(92(83,84)85)32-34-59(55)73(40-15-7-8-25-63(75)70-38-13-5-6-14-39-71-66(76)58-43-48-19-9-10-22-53(48)64(72-58)54-23-11-12-24-57(54)69)61(67)36-26-46-20-18-21-47(65(46)89-49-28-30-50(31-29-49)91(80,81)82)27-37-62-68(3,4)56-45-52(93(86,87)88)33-35-60(56)74(62)41-16-17-42-90(77,78)79;/h9-12,19,22-24,26-37,43-45H,5-8,13-18,20-21,25,38-42H2,1-4H3,(H5-,70,71,75,76,77,78,79,80,81,82,83,84,85,86,87,88);/q;+1/p+1