2-(2-(3-((1,3-Dihydro-1,1-dimethyl-3-(3-sulfopropyl)-2H-benz(e)indol-2-ylidene)ethylidene)-2-(4-(ethoxycarbonyl)-1-piperazinyl)-1-cyclopenten-1-yl)ethenyl)-1,1-dimethyl-3-(3-sulfopropyl)-1H-Benz(e)indolium inner salt N,N-diethylethanamine (1:1)
[CAS# 54849-69-3]

Identification

• Name: 2-(2-(3-((1,3-Dihydro-1,1-dimethyl-3-(3-sulfopropyl)-2H-benz(e)indol-2-ylidene)ethylidene)-2-(4-(ethoxycarbonyl)-1-piperazinyl)-1-cyclopenten-1-yl)ethenyl)-1,1-dimethyl-3-(3-sulfopropyl)-1H-Benz(e)indolium inner salt N,N-diethylethanamine (1:1)
• Synonyms: N,N-Diethylethanamine; 3-[(2Z)-2-[(2Z)-2-[(3E)-3-[(2E)-2-[1,1-Dimethyl-3-(3-Sulfopropyl)Benzo[E]Indol-2-Ylidene]Ethylidene]-2-(4-Ethoxycarbonylpiperazin-1-Ium-1-Ylidene)Cyclopentylidene]Ethylidene]-1,1-Dimethyl-Benzo[E]Indol-3-Yl]Propane-1-Sulfonate; N,N-Diethylethanamine; 3-[(2Z)-2-[(2Z)-2-[(3E)-3-[(2E)-2-[1,1-Dimethyl-3-(3-Sulfopropyl)-2-Benzo[E]Indolylidene]Ethylidene]-2-(4-Ethoxycarbonyl-1-Piperazin-1-Iumylidene)Cyclopentylidene]Ethylidene]-1,1-Dimethyl-3-Benzo[E]Indolyl]Propane-1-Sulfonate; 3-[(2Z)-2-[(2Z)-2-[(3E)-2-(4-Carbethoxypiperazin-1-Ium-1-Ylidene)-3-[(2E)-2-[1,1-Dimethyl-3-(3-Sulfopropyl)Benzo[E]Indol-2-Ylidene]Ethylidene]Cyclopentylidene]Ethylidene]-1,1-Dimethyl-Benzo[E]Indol-3-Yl]Propane-1-Sulfonate; Triethylamine
• Molecular Formula: C₅₆H₇₃N₅O₈S₂
• Molecular Weight: 1008.34
• CAS Registry Number: 54849-69-3
• EINECS: 259-375-6
• SMILES: C1=CC8=C(C2=C1N(CCC[S](O)(=O)=O)C(C2(C)C)=CC=C6C(=C(C=CC3=[N+](C5=C(C3(C)C)C4=C(C=CC=C4)C=C5)CCC[S](=O)(=O)[O-])CC6)N7CCN(C(OCC)=O)CC7)C=CC=C8.C(N(CC)CC)C
• InChI: 1S/C50H58N4O8S2.C6H15N/c1-6-62-48(55)52-31-29-51(30-32-52)47-37(21-25-43-49(2,3)45-39-15-9-7-13-35(39)19-23-41(45)53(43)27-11-33-63(56,57)58)17-18-38(47)22-26-44-50(4,5)46-40-16-10-8-14-36(40)20-24-42(46)54(44)28-12-34-64(59,60)61;1-4-7(5-2)6-3/h7-10,13-16,19-26H,6,11-12,17-18,27-34H2,1-5H3,(H-,56,57,58,59,60,61);4-6H2,1-3H3
• InChIKey: CLQSKAVTPLZPDL-UHFFFAOYSA-N