3-[(2Z,5Z)-1-bis(fluoranyl)boranyl-2-[[5-[(E)-2-[4-[4-[[1-[2,5-bis(oxidanylidene)-3-sulfo-pyrrolidin-1-yl]oxy-1-oxidanylidene-3-sulfo-propan-2-yl]amino]-4-oxidanylidene-butoxy]phenyl]ethenyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-5-pyrrol-2-ylidene-pyrrol-3-yl]propyl-trimethyl-azanium

Systemtic Name: 3-[(2Z,5Z)-1-bis(fluoranyl)boranyl-2-[[5-[(E)-2-[4-[4-[[1-[2,5-bis(oxidanylidene)-3-sulfo-pyrrolidin-1-yl]oxy-1-oxidanylidene-3-sulfo-propan-2-yl]amino]-4-oxidanylidene-butoxy]phenyl]ethenyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-5-pyrrol-2-ylidene-pyrrol-3-yl]propyl-trimethyl-azanium Openeye Name: 3-[(2Z,5Z)-1-difluoroboranyl-2-[[5-[(E)-2-[4-[4-[[2-(2,5-dioxo-3-sulfo-pyrrolidin-1-yl)oxy-2-oxo-1-(sulfomethyl)ethyl]amino]-4-oxo-butoxy]phenyl]vinyl]-3-methyl-1H-pyrrol-2-yl]methylene]-5-pyrrol-2-ylidene-pyrrol-3-yl]propyl-trimethyl-ammonium CAS Name: 3-[(2Z,5Z)-1-difluoroboranyl-2-[[5-[(E)-2-[4-[4-[[1-[(2,5-dioxo-3-sulfo-1-pyrrolidinyl)oxy]-1-oxo-3-sulfopropan-2-yl]amino]-4-oxobutoxy]phenyl]ethenyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-5-(2-pyrrolylidene)-3-pyrrolyl]propyl-trimethylammonium IUPAC Name: 3-[(2Z,5Z)-1-difluoroboranyl-2-[[5-[(E)-2-[4-[4-[[1-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-1-oxo-3-sulfopropan-2-yl]amino]-4-oxobutoxy]phenyl]ethenyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-5-pyrrol-2-ylidenepyrrol-3-yl]propyl-trimethylazanium Traditional Name: 3-[(2Z,5Z)-1-difluoroboranyl-2-[[5-[(E)-2-[4-[4-[[2-(2,5-diketo-3-sulfo-pyrrolidino)oxy-2-keto-1-(sulfomethyl)ethyl]amino]-4-keto-butoxy]phenyl]vinyl]-3-methyl-1H-pyrrol-2-yl]methylene]-5-pyrrol-2-ylidene-3-pyrrolin-3-yl]propyl-trimethyl-ammonium Formula: C39H46BF2N6O12S2+ MolecularWeight: 903.753346

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Descriptors Computed from Structure

Canonical SMILES:

B(N1C(=C2C=CC=N2)C=C(C1=CC3=C(C=C(N3)C=CC4=CC=C(C=C4)OCCCC(=O)NC(CS(=O)(=O)O)C(=O)ON5C(=O)CC(C5=O)S(=O)(=O)O)C)CCC[N+](C)(C)C)(F)F

Isomeric SMILES

B(N\1/C(=C\2/C=CC=N2)/C=C(/C1=C/C3=C(C=C(N3)/C=C/C4=CC=C(C=C4)OCCCC(=O)NC(CS(=O)(=O)O)C(=O)ON5C(=O)CC(C5=O)S(=O)(=O)O)C)CCC[N+](C)(C)C)(F)F

InChI

InChI=1S/C39H45BF2N6O12S2/c1-25-20-28(44-31(25)22-33-27(8-6-18-48(2,3)4)21-34(46(33)40(41)42)30-9-5-17-43-30)14-11-26-12-15-29(16-13-26)59-19-7-10-36(49)45-32(24-61(53,54)55)39(52)60-47-37(50)23-35(38(47)51)62(56,57)58/h5,9,11-17,20-22,32,35H,6-8,10,18-19,23-24H2,1-4H3,(H3-,43,44,45,49,53,54,55,56,57,58)/p+1/b14-11+