3-[(2E)-2-[(2Z)-2-[3-[(E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-(4-isothiocyanatophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-benzo[e]indol-3-yl]propane-1-sulfonic acid

Systemtic Name: 3-[(2E)-2-[(2Z)-2-[3-[(E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-(4-isothiocyanatophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-benzo[e]indol-3-yl]propane-1-sulfonic acid Openeye Name: 3-[(2E)-2-[(2Z)-2-[3-[(E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]vinyl]-2-(4-isothiocyanatophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-benzo[e]indol-3-yl]propane-1-sulfonic acid CAS Name: 3-[(2E)-2-[(2Z)-2-[3-[(E)-2-[1,1-dimethyl-3-(3-sulfopropyl)-2-benzo[e]indol-3-iumyl]ethenyl]-2-(4-isothiocyanatophenoxy)-1-cyclohex-2-enylidene]ethylidene]-1,1-dimethyl-3-benzo[e]indolyl]-1-propanesulfonic acid IUPAC Name: 3-[(2E)-2-[(2Z)-2-[3-[(E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-(4-isothiocyanatophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonic acid Traditional Name: 3-[(2E)-2-[(2Z)-2-[3-[(E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benz[e]indol-3-ium-2-yl]vinyl]-2-(4-isothiocyanatophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-benz[e]indol-3-yl]propane-1-sulfonic acid Formula: C51H52N3O7S3+ MolecularWeight: 915.16948

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)CCCS(=O)(=O)O)C=CC4=C(C(=CC=C5C(C6=C(N5CCCS(=O)(=O)O)C=CC7=CC=CC=C76)(C)C)CCC4)OC8=CC=C(C=C8)N=C=S)C

Isomeric SMILES

CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)CCCS(=O)(=O)O)/C=C/C4=C(/C(=C\C=C\5/C(C6=C(N5CCCS(=O)(=O)O)C=CC7=CC=CC=C76)(C)C)/CCC4)OC8=CC=C(C=C8)N=C=S)C

InChI

InChI=1S/C51H51N3O7S3/c1-50(2)45(53(30-10-32-63(55,56)57)43-26-18-35-12-5-7-16-41(35)47(43)50)28-20-37-14-9-15-38(49(37)61-40-24-22-39(23-25-40)52-34-62)21-29-46-51(3,4)48-42-17-8-6-13-36(42)19-27-44(48)54(46)31-11-33-64(58,59)60/h5-8,12-13,16-29H,9-11,14-15,30-33H2,1-4H3,(H-,55,56,57,58,59,60)/p+1