(2E)-2-[[3-[[3-[6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]oxy-6-oxidanylidene-hexyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]methylidene]-2,4-bis(oxidanylidene)cyclobutyl]methylidene]-3-(3-sulfopropyl)-1,3-benzoxazole-6-sulfonic acid

Systemtic Name: (2E)-2-[[3-[[3-[6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]oxy-6-oxidanylidene-hexyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]methylidene]-2,4-bis(oxidanylidene)cyclobutyl]methylidene]-3-(3-sulfopropyl)-1,3-benzoxazole-6-sulfonic acid Openeye Name: (2E)-2-[[3-[[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxo-hexyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]methylene]-2,4-dioxo-cyclobutyl]methylene]-3-(3-sulfopropyl)-1,3-benzoxazole-6-sulfonic acid CAS Name: (2E)-2-[[3-[[3-[6-[(2,5-dioxo-1-pyrrolidinyl)oxy]-6-oxohexyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)-2-indol-1-iumyl]methylidene]-2,4-dioxocyclobutyl]methylidene]-3-(3-sulfopropyl)-1,3-benzoxazole-6-sulfonic acid IUPAC Name: (2E)-2-[[3-[[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]methylidene]-2,4-dioxocyclobutyl]methylidene]-3-(3-sulfopropyl)-1,3-benzoxazole-6-sulfonic acid Traditional Name: (2E)-2-[[2,4-diketo-3-[[3-(6-keto-6-succinimidooxy-hexyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]methylene]cyclobutyl]methylene]-3-(3-sulfopropyl)-1,3-benzoxazole-6-sulfonic acid Formula: C38H42N3O19S4+ MolecularWeight: 973.00878

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C2=C(C=CC(=C2)S(=O)(=O)O)[N+](=C1C=C3C(=O)C(C3=O)C=C4N(C5=C(O4)C=C(C=C5)S(=O)(=O)O)CCCS(=O)(=O)O)CCCS(=O)(=O)O)CCCCCC(=O)ON6C(=O)CCC6=O

Isomeric SMILES

CC1(C2=C(C=CC(=C2)S(=O)(=O)O)[N+](=C1C=C3C(=O)C(C3=O)/C=C/4\N(C5=C(O4)C=C(C=C5)S(=O)(=O)O)CCCS(=O)(=O)O)CCCS(=O)(=O)O)CCCCCC(=O)ON6C(=O)CCC6=O

InChI

InChI=1S/C38H41N3O19S4/c1-38(14-4-2-3-7-35(44)60-41-32(42)12-13-33(41)43)27-19-23(63(53,54)55)8-10-28(27)39(15-5-17-61(47,48)49)31(38)21-25-36(45)26(37(25)46)22-34-40(16-6-18-62(50,51)52)29-11-9-24(64(56,57)58)20-30(29)59-34/h8-11,19-22,26H,2-7,12-18H2,1H3,(H3-,47,48,49,50,51,52,53,54,55,56,57,58)/p+1/b25-21?,34-22+