3-[(2E)-2-[(2E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(3-sulfopropyl)benzo[g]indol-2-ylidene]ethylidene]-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-3,3-dimethyl-benzo[g]indol-1-yl]propane-1-sulfonate

Systemtic Name: 3-[(2E)-2-[(2E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(3-sulfopropyl)benzo[g]indol-2-ylidene]ethylidene]-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-3,3-dimethyl-benzo[g]indol-1-yl]propane-1-sulfonate Openeye Name: 3-[(2E)-2-[(2E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(3-sulfopropyl)benzo[g]indol-2-ylidene]ethylidene]-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-3,3-dimethyl-benzo[g]indol-1-yl]propane-1-sulfonate CAS Name: 3-[(2E)-2-[(2E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(3-sulfopropyl)-2-benzo[g]indolylidene]ethylidene]-2-(4-ethoxycarbonyl-1-piperazin-1-iumylidene)cyclopentylidene]ethylidene]-3,3-dimethyl-1-benzo[g]indolyl]-1-propanesulfonate IUPAC Name: 3-[(2E)-2-[(2E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(3-sulfopropyl)benzo[g]indol-2-ylidene]ethylidene]-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-3,3-dimethylbenzo[g]indol-1-yl]propane-1-sulfonate Traditional Name: 3-[(2E)-2-[(2E)-2-[(3E)-2-(4-carbethoxypiperazin-1-ium-1-ylidene)-3-[(2E)-2-[3,3-dimethyl-1-(3-sulfopropyl)benz[g]indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-3,3-dimethyl-benz[g]indol-1-yl]propane-1-sulfonate Formula: C50H58N4O8S2 MolecularWeight: 907.14752

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CC[N+](=C2C(=CC=C3C(C4=C(N3CCCS(=O)(=O)O)C5=CC=CC=C5C=C4)(C)C)CCC2=CC=C6C(C7=C(N6CCCS(=O)(=O)[O-])C8=CC=CC=C8C=C7)(C)C)CC1

Isomeric SMILES

CCOC(=O)N1CC[N+](=C\2/C(=C/C=C/3\C(C4=C(N3CCCS(=O)(=O)O)C5=CC=CC=C5C=C4)(C)C)/CC/C2=C\C=C\6/C(C7=C(N6CCCS(=O)(=O)[O-])C8=CC=CC=C8C=C7)(C)C)CC1

InChI

InChI=1S/C50H58N4O8S2/c1-6-62-48(55)52-31-29-51(30-32-52)45-37(21-25-43-49(2,3)41-23-19-35-13-7-9-15-39(35)46(41)53(43)27-11-33-63(56,57)58)17-18-38(45)22-26-44-50(4,5)42-24-20-36-14-8-10-16-40(36)47(42)54(44)28-12-34-64(59,60)61/h7-10,13-16,19-26H,6,11-12,17-18,27-34H2,1-5H3,(H-,56,57,58,59,60,61)