[3-[2-[2-[[1-[(E)-2-[[3-methoxy-4-[[2-(3-morpholin-4-ylpropylamino)-2-oxidanylidene-ethanoyl]diazenyl]phenyl]amino]-2-oxidanyl-ethenyl]pyridin-1-ium-3-yl]methoxyamino]ethylsulfanyl]ethylcarbamoyl]pyridin-1-ium-1-yl]methyl N-[4-[2-[2-(2-hydroxyethylamino)-2-oxidanylidene-ethanoyl]hydrazinyl]-3-methoxy-phenyl]methanimidate

Systemtic Name: [3-[2-[2-[[1-[(E)-2-[[3-methoxy-4-[[2-(3-morpholin-4-ylpropylamino)-2-oxidanylidene-ethanoyl]diazenyl]phenyl]amino]-2-oxidanyl-ethenyl]pyridin-1-ium-3-yl]methoxyamino]ethylsulfanyl]ethylcarbamoyl]pyridin-1-ium-1-yl]methyl N-[4-[2-[2-(2-hydroxyethylamino)-2-oxidanylidene-ethanoyl]hydrazinyl]-3-methoxy-phenyl]methanimidate Openeye Name: [3-[2-[2-[[1-[(E)-2-hydroxy-2-[3-methoxy-4-[2-(3-morpholinopropylamino)-2-oxo-acetyl]azo-anilino]vinyl]pyridin-1-ium-3-yl]methoxyamino]ethylsulfanyl]ethylcarbamoyl]pyridin-1-ium-1-yl]methyl N-[4-[2-[2-(2-hydroxyethylamino)-2-oxo-acetyl]hydrazino]-3-methoxy-phenyl]methanimidate CAS Name: N-[4-[[2-(2-hydroxyethylamino)-1,2-dioxoethyl]hydrazo]-3-methoxyphenyl]methanimidic acid [3-[[2-[2-[[1-[(E)-2-hydroxy-2-[3-methoxy-4-[2-[3-(4-morpholinyl)propylamino]-1,2-dioxoethyl]azoanilino]ethenyl]-3-pyridin-1-iumyl]methoxyamino]ethylthio]ethylamino]-oxomethyl]-1-pyridin-1-iumyl]methyl ester IUPAC Name: [3-[2-[2-[[1-[(E)-2-hydroxy-2-[3-methoxy-4-[[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]diazenyl]anilino]ethenyl]pyridin-1-ium-3-yl]methoxyamino]ethylsulfanyl]ethylcarbamoyl]pyridin-1-ium-1-yl]methyl N-[4-[2-[2-(2-hydroxyethylamino)-2-oxoacetyl]hydrazinyl]-3-methoxyphenyl]methanimidate Traditional Name: N-[4-[N'-[2-(2-hydroxyethylamino)-2-keto-acetyl]hydrazino]-3-methoxy-phenyl]formimidic acid [3-[2-[2-[[1-[(E)-2-hydroxy-2-[4-[2-keto-2-(3-morpholinopropylamino)acetyl]azo-3-methoxy-anilino]vinyl]pyridin-1-ium-3-yl]methoxyamino]ethylthio]ethylcarbamoyl]pyridin-1-ium-1-yl]methyl ester Formula: C47H61N13O12S+2 MolecularWeight: 1032.13214

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)NC(=C[N+]2=CC=CC(=C2)CONCCSCCNC(=O)C3=C[N+](=CC=C3)COC=NC4=CC(=C(C=C4)NNC(=O)C(=O)NCCO)OC)O)N=NC(=O)C(=O)NCCCN5CCOCC5

Isomeric SMILES

COC1=C(C=CC(=C1)N/C(=C\[N+]2=CC=CC(=C2)CONCCSCCNC(=O)C3=C[N+](=CC=C3)COC=NC4=CC(=C(C=C4)NNC(=O)C(=O)NCCO)OC)/O)N=NC(=O)C(=O)NCCCN5CCOCC5

InChI

InChI=1S/C47H59N13O12S/c1-68-40-26-36(8-10-38(40)54-57-47(67)45(65)49-13-21-61)51-32-71-33-60-17-4-7-35(29-60)43(63)50-14-24-73-25-15-52-72-31-34-6-3-16-59(28-34)30-42(62)53-37-9-11-39(41(27-37)69-2)55-56-46(66)44(64)48-12-5-18-58-19-22-70-23-20-58/h3-4,6-11,16-17,26-30,32,52,61H,5,12-15,18-25,31,33H2,1-2H3,(H5-2,48,49,50,53,54,55,56,57,62,63,64,65,66,67)/p+2/b42-30+,51-32?