N'-[4-[(5E)-2-[(E)-2-(3-ethyl-1,1-dimethyl-benzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(3-ethyl-1,1-dimethyl-benzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]sulfanylphenyl]-N-(3-oxidanylpropyl)pentanediamide

Systemtic Name: N'-[4-[(5E)-2-[(E)-2-(3-ethyl-1,1-dimethyl-benzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(3-ethyl-1,1-dimethyl-benzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]sulfanylphenyl]-N-(3-oxidanylpropyl)pentanediamide Openeye Name: N'-[4-[(5E)-2-[(E)-2-(3-ethyl-1,1-dimethyl-benzo[e]indol-3-ium-2-yl)vinyl]-5-[(2E)-2-(3-ethyl-1,1-dimethyl-benzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]sulfanylphenyl]-N-(3-hydroxypropyl)pentanediamide CAS Name: N'-[4-[[(5E)-2-[(E)-2-(3-ethyl-1,1-dimethyl-2-benzo[e]indol-3-iumyl)ethenyl]-5-[(2E)-2-(3-ethyl-1,1-dimethyl-2-benzo[e]indolylidene)ethylidene]-1-cyclopentenyl]thio]phenyl]-N-(3-hydroxypropyl)pentanediamide IUPAC Name: N'-[4-[(5E)-2-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]sulfanylphenyl]-N-(3-hydroxypropyl)pentanediamide Traditional Name: N'-[4-[[(5E)-2-[(E)-2-(3-ethyl-1,1-dimethyl-benz[e]indol-3-ium-2-yl)vinyl]-5-[(2E)-2-(3-ethyl-1,1-dimethyl-benz[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]thio]phenyl]-N-(3-hydroxypropyl)glutaramide Formula: C55H61N4O3S+ MolecularWeight: 858.16284

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C2=C(C3=CC=CC=C3C=C2)C(C1=CC=C4CCC(=C4SC5=CC=C(C=C5)NC(=O)CCCC(=O)NCCCO)C=CC6=[N+](C7=C(C6(C)C)C8=CC=CC=C8C=C7)CC)(C)C

Isomeric SMILES

CCN\1C2=C(C3=CC=CC=C3C=C2)C(/C1=C\C=C\4/CCC(=C4SC5=CC=C(C=C5)NC(=O)CCCC(=O)NCCCO)/C=C/C6=[N+](C7=C(C6(C)C)C8=CC=CC=C8C=C7)CC)(C)C

InChI

InChI=1S/C55H60N4O3S/c1-7-58-45-31-23-37-15-9-11-17-43(37)51(45)54(3,4)47(58)33-25-39-21-22-40(26-34-48-55(5,6)52-44-18-12-10-16-38(44)24-32-46(52)59(48)8-2)53(39)63-42-29-27-41(28-30-42)57-50(62)20-13-19-49(61)56-35-14-36-60/h9-12,15-18,23-34,60H,7-8,13-14,19-22,35-36H2,1-6H3,(H-,56,57,61,62)/p+1