sodium (2E)-2-[(2E)-2-[1-butyl-3-[2-[2-[2-[2-[(2E)-5-chloranyl-2-[[5-chloranyl-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]ethoxy]ethoxy]ethylamino]-2-oxidanylidene-ethyl]-2,4,6-tris(oxidanylidene)-1,3-diazinan-5-ylidene]ethylidene]-3-ethyl-1,3-benzoxazole-5-sulfonate

Systemtic Name: sodium (2E)-2-[(2E)-2-[1-butyl-3-[2-[2-[2-[2-[(2E)-5-chloranyl-2-[[5-chloranyl-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]ethoxy]ethoxy]ethylamino]-2-oxidanylidene-ethyl]-2,4,6-tris(oxidanylidene)-1,3-diazinan-5-ylidene]ethylidene]-3-ethyl-1,3-benzoxazole-5-sulfonate Openeye Name: sodium (2E)-2-[(2E)-2-[1-butyl-3-[2-[2-[2-[2-[(2E)-5-chloro-2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylene]-1,3-benzothiazol-3-yl]ethoxy]ethoxy]ethylamino]-2-oxo-ethyl]-2,4,6-trioxo-hexahydropyrimidin-5-ylidene]ethylidene]-3-ethyl-1,3-benzoxazole-5-sulfonate CAS Name: sodium (2E)-2-[(2E)-2-[1-butyl-3-[2-[2-[2-[2-[(2E)-5-chloro-2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]ethylidene]-3-ethyl-1,3-benzoxazole-5-sulfonate IUPAC Name: sodium (2E)-2-[(2E)-2-[1-butyl-3-[2-[2-[2-[2-[(2E)-5-chloro-2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]ethylidene]-3-ethyl-1,3-benzoxazole-5-sulfonate Traditional Name: sodium (2E)-2-[(2E)-2-[1-butyl-3-[2-[2-[2-[2-[(2E)-5-chloro-2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylene]-1,3-benzothiazol-3-yl]ethoxy]ethoxy]ethylamino]-2-keto-ethyl]-2,4,6-triketo-hexahydropyrimidin-5-ylidene]ethylidene]-3-ethyl-1,3-benzoxazole-5-sulfonate Formula: C45H47Cl2N6NaO13S4 MolecularWeight: 1102.04285

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=O)C(=CC=C2N(C3=C(O2)C=CC(=C3)S(=O)(=O)[O-])CC)C(=O)N(C1=O)CC(=O)NCCOCCOCCN4C5=C(C=CC(=C5)Cl)SC4=CC6=[N+](C7=C(S6)C=CC(=C7)Cl)CCCS(=O)(=O)[O-].[Na+]

Isomeric SMILES

CCCCN1C(=O)/C(=C\C=C\2/N(C3=C(O2)C=CC(=C3)S(=O)(=O)[O-])CC)/C(=O)N(C1=O)CC(=O)NCCOCCOCCN\4C5=C(C=CC(=C5)Cl)S/C4=C/C6=[N+](C7=C(S6)C=CC(=C7)Cl)CCCS(=O)(=O)[O-].[Na+]

InChI

InChI=1S/C45H48Cl2N6O13S4.Na/c1-3-5-16-52-43(55)32(10-14-40-49(4-2)33-26-31(70(61,62)63)9-11-36(33)66-40)44(56)53(45(52)57)28-39(54)48-15-19-64-21-22-65-20-18-51-35-25-30(47)8-13-38(35)68-42(51)27-41-50(17-6-23-69(58,59)60)34-24-29(46)7-12-37(34)67-41;/h7-14,24-27H,3-6,15-23,28H2,1-2H3,(H2-,48,54,58,59,60,61,62,63);/q;+1/p-1/b32-10+,40-14+;