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

Systemtic Name: 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 Openeye Name: 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 CAS Name: 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]-1-propanesulfonate IUPAC Name: 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-dimethylbenzo[e]indol-3-yl]propane-1-sulfonate Traditional Name: 3-[(2Z)-2-[(2Z)-2-[(3E)-2-(4-carbethoxypiperazin-1-ium-1-ylidene)-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benz[e]indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-1,1-dimethyl-benz[e]indol-3-yl]propane-1-sulfonate; triethylamine Formula: C56H73N5O8S2 MolecularWeight: 1008.33752

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)CC.CCOC(=O)N1CC[N+](=C2C(=CC=C3C(C4=C(N3CCCS(=O)(=O)O)C=CC5=CC=CC=C54)(C)C)CCC2=CC=C6C(C7=C(N6CCCS(=O)(=O)[O-])C=CC8=CC=CC=C87)(C)C)CC1

Isomeric SMILES

CCN(CC)CC.CCOC(=O)N1CC[N+](=C\2/C(=C/C=C/3\C(C4=C(N3CCCS(=O)(=O)O)C=CC5=CC=CC=C54)(C)C)/CC/C2=C/C=C\6/C(C7=C(N6CCCS(=O)(=O)[O-])C=CC8=CC=CC=C87)(C)C)CC1

InChI

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