tripotassium 4-[2-[(2Z)-7-[6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]oxy-6-oxidanylidene-hexyl]-2-[(E)-3-[3,3-dimethyl-5-(3-sulfonatooxyprop-1-ynyl)-7-(3-sulfonato-2-sulfonatooxy-propyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-pyrrolo[2,3-b]pyridin-5-yl]ethynyl]benzenesulfonate

Systemtic Name: tripotassium 4-[2-[(2Z)-7-[6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]oxy-6-oxidanylidene-hexyl]-2-[(E)-3-[3,3-dimethyl-5-(3-sulfonatooxyprop-1-ynyl)-7-(3-sulfonato-2-sulfonatooxy-propyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-pyrrolo[2,3-b]pyridin-5-yl]ethynyl]benzenesulfonate Openeye Name: tripotassium 4-[2-[(2Z)-2-[(E)-3-[3,3-dimethyl-5-(3-sulfonatooxyprop-1-ynyl)-7-(3-sulfonato-2-sulfonatooxy-propyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]prop-2-enylidene]-7-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxo-hexyl]-3,3-dimethyl-pyrrolo[2,3-b]pyridin-5-yl]ethynyl]benzenesulfonate CAS Name: tripotassium 4-[2-[(2Z)-2-[(E)-3-[3,3-dimethyl-5-(3-sulfonatooxyprop-1-ynyl)-7-(3-sulfonato-2-sulfonatooxypropyl)-2-pyrrolo[2,3-b]pyridin-7-iumyl]prop-2-enylidene]-7-[6-[(2,5-dioxo-1-pyrrolidinyl)oxy]-6-oxohexyl]-3,3-dimethyl-5-pyrrolo[2,3-b]pyridinyl]ethynyl]benzenesulfonate IUPAC Name: tripotassium 4-[2-[(2Z)-2-[(E)-3-[3,3-dimethyl-5-(3-sulfonatooxyprop-1-ynyl)-7-(3-sulfonato-2-sulfonatooxypropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]prop-2-enylidene]-7-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-5-yl]ethynyl]benzenesulfonate Traditional Name: tripotassium 4-[2-[(2Z)-2-[(E)-3-[3,3-dimethyl-5-(3-sulfatoprop-1-ynyl)-7-(2-sulfato-3-sulfonato-propyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]prop-2-enylidene]-7-(6-keto-6-succinimidooxy-hexyl)-3,3-dimethyl-pyrrolo[2,3-b]pyridin-5-yl]ethynyl]besylate Formula: C45H44K3N5O18S4 MolecularWeight: 1188.40846

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C2=CC(=CN(C2=NC1=CC=CC3=NC4=C(C3(C)C)C=C(C=[N+]4CC(CS(=O)(=O)[O-])OS(=O)(=O)[O-])C#CCOS(=O)(=O)[O-])CCCCCC(=O)ON5C(=O)CCC5=O)C#CC6=CC=C(C=C6)S(=O)(=O)[O-])C.[K+].[K+].[K+]

Isomeric SMILES

CC\1(C2=CC(=CN(C2=N/C1=C\C=C\C3=NC4=C(C3(C)C)C=C(C=[N+]4CC(CS(=O)(=O)[O-])OS(=O)(=O)[O-])C#CCOS(=O)(=O)[O-])CCCCCC(=O)ON5C(=O)CCC5=O)C#CC6=CC=C(C=C6)S(=O)(=O)[O-])C.[K+].[K+].[K+]

InChI

InChI=1S/C45H47N5O18S4.3K/c1-44(2)35-25-32(15-14-30-16-18-34(19-17-30)70(57,58)59)26-48(22-7-5-6-13-41(53)67-50-39(51)20-21-40(50)52)42(35)46-37(44)11-8-12-38-45(3,4)36-24-31(10-9-23-66-71(60,61)62)27-49(43(36)47-38)28-33(29-69(54,55)56)68-72(63,64)65;;;/h8,11-12,16-19,24-27,33H,5-7,13,20-23,28-29H2,1-4H3,(H3-,54,55,56,57,58,59,60,61,62,63,64,65);;;/q;3*+1/p-3