sodium (2E)-2-[(2E)-2-[2-[4-[[5-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]oxy-5-oxidanylidene-pentanoyl]amino]phenyl]sulfanyl-3-[(E)-2-(1-ethyl-3,3-dimethyl-5-sulfonato-indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethyl-indole-5-sulfonate

Systemtic Name: sodium (2E)-2-[(2E)-2-[2-[4-[[5-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]oxy-5-oxidanylidene-pentanoyl]amino]phenyl]sulfanyl-3-[(E)-2-(1-ethyl-3,3-dimethyl-5-sulfonato-indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethyl-indole-5-sulfonate Openeye Name: sodium (2E)-2-[(2E)-2-[2-[4-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxo-pentanoyl]amino]phenyl]sulfanyl-3-[(E)-2-(1-ethyl-3,3-dimethyl-5-sulfonato-indol-1-ium-2-yl)vinyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethyl-indoline-5-sulfonate CAS Name: sodium (2E)-2-[(2E)-2-[2-[[4-[[5-[(2,5-dioxo-1-pyrrolidinyl)oxy]-1,5-dioxopentyl]amino]phenyl]thio]-3-[(E)-2-(1-ethyl-3,3-dimethyl-5-sulfonato-2-indol-1-iumyl)ethenyl]-1-cyclohex-2-enylidene]ethylidene]-1-ethyl-3,3-dimethyl-5-indolesulfonate IUPAC Name: sodium (2E)-2-[(2E)-2-[2-[4-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]phenyl]sulfanyl-3-[(E)-2-(1-ethyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate Traditional Name: sodium (2E)-1-ethyl-2-[(2E)-2-[3-[(E)-2-(1-ethyl-3,3-dimethyl-5-sulfonato-indol-1-ium-2-yl)vinyl]-2-[[4-[(5-keto-5-succinimidooxy-pentanoyl)amino]phenyl]thio]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-indoline-5-sulfonate Formula: C49H53N4NaO11S3 MolecularWeight: 993.15009

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C2=C(C=C(C=C2)S(=O)(=O)[O-])C(C1=CC=C3CCCC(=C3SC4=CC=C(C=C4)NC(=O)CCCC(=O)ON5C(=O)CCC5=O)C=CC6=[N+](C7=C(C6(C)C)C=C(C=C7)S(=O)(=O)[O-])CC)(C)C.[Na+]

Isomeric SMILES

CCN\1C2=C(C=C(C=C2)S(=O)(=O)[O-])C(/C1=C\C=C\3/CCCC(=C3SC4=CC=C(C=C4)NC(=O)CCCC(=O)ON5C(=O)CCC5=O)/C=C/C6=[N+](C7=C(C6(C)C)C=C(C=C7)S(=O)(=O)[O-])CC)(C)C.[Na+]

InChI

InChI=1S/C49H54N4O11S3.Na/c1-7-51-39-23-21-35(66(58,59)60)29-37(39)48(3,4)41(51)25-15-31-11-9-12-32(16-26-42-49(5,6)38-30-36(67(61,62)63)22-24-40(38)52(42)8-2)47(31)65-34-19-17-33(18-20-34)50-43(54)13-10-14-46(57)64-53-44(55)27-28-45(53)56;/h15-26,29-30H,7-14,27-28H2,1-6H3,(H2-,50,54,58,59,60,61,62,63);/q;+1/p-1