[6-(diethylamino)-9-[4-[4-[3-[3-[3-[[(2S)-1-[methyl(oxidanyl)amino]-1-oxidanylidene-propan-2-yl]amino]-3-oxidanylidene-propoxy]-2,2-bis[[3-[[(2S)-1-[methyl(oxidanyl)amino]-1-oxidanylidene-propan-2-yl]amino]-3-oxidanylidene-propoxy]methyl]propoxy]propanoyl]piperazin-1-yl]sulfonyl-2-sulfo-phenyl]xanthen-3-ylidene]-diethyl-azanium

Systemtic Name: [6-(diethylamino)-9-[4-[4-[3-[3-[3-[[(2S)-1-[methyl(oxidanyl)amino]-1-oxidanylidene-propan-2-yl]amino]-3-oxidanylidene-propoxy]-2,2-bis[[3-[[(2S)-1-[methyl(oxidanyl)amino]-1-oxidanylidene-propan-2-yl]amino]-3-oxidanylidene-propoxy]methyl]propoxy]propanoyl]piperazin-1-yl]sulfonyl-2-sulfo-phenyl]xanthen-3-ylidene]-diethyl-azanium Openeye Name: [6-(diethylamino)-9-[4-[4-[3-[3-[3-[[(1S)-2-[hydroxy(methyl)amino]-1-methyl-2-oxo-ethyl]amino]-3-oxo-propoxy]-2,2-bis[[3-[[(1S)-2-[hydroxy(methyl)amino]-1-methyl-2-oxo-ethyl]amino]-3-oxo-propoxy]methyl]propoxy]propanoyl]piperazin-1-yl]sulfonyl-2-sulfo-phenyl]xanthen-3-ylidene]-diethyl-ammonium CAS Name: [6-(diethylamino)-9-[4-[[4-[3-[3-[3-[[(2S)-1-[hydroxy(methyl)amino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]-2,2-bis[[3-[[(2S)-1-[hydroxy(methyl)amino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]methyl]propoxy]-1-oxopropyl]-1-piperazinyl]sulfonyl]-2-sulfophenyl]-3-xanthenylidene]-diethylammonium IUPAC Name: [6-(diethylamino)-9-[4-[4-[3-[3-[3-[[(2S)-1-[hydroxy(methyl)amino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]-2,2-bis[[3-[[(2S)-1-[hydroxy(methyl)amino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]methyl]propoxy]propanoyl]piperazin-1-yl]sulfonyl-2-sulfophenyl]xanthen-3-ylidene]-diethylazanium Traditional Name: [6-(diethylamino)-9-[4-[4-[3-[3-[3-[[(1S)-2-[hydroxy(methyl)amino]-2-keto-1-methyl-ethyl]amino]-3-keto-propoxy]-2,2-bis[[3-[[(1S)-2-[hydroxy(methyl)amino]-2-keto-1-methyl-ethyl]amino]-3-keto-propoxy]methyl]propoxy]propanoyl]piperazino]sulfonyl-2-sulfo-phenyl]xanthen-3-ylidene]-diethyl-ammonium Formula: C60H89N10O20S2+ MolecularWeight: 1334.53366

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=C(C=C(C=C4)S(=O)(=O)N5CCN(CC5)C(=O)CCOCC(COCCC(=O)NC(C)C(=O)N(C)O)(COCCC(=O)NC(C)C(=O)N(C)O)COCCC(=O)NC(C)C(=O)N(C)O)S(=O)(=O)O

Isomeric SMILES

CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=C(C=C(C=C4)S(=O)(=O)N5CCN(CC5)C(=O)CCOCC(COCCC(=O)N[C@@H](C)C(=O)N(C)O)(COCCC(=O)N[C@@H](C)C(=O)N(C)O)COCCC(=O)N[C@@H](C)C(=O)N(C)O)S(=O)(=O)O

InChI

InChI=1S/C60H88N10O20S2/c1-11-67(12-2)43-15-18-46-49(33-43)90-50-34-44(68(13-3)14-4)16-19-47(50)56(46)48-20-17-45(35-51(48)92(83,84)85)91(81,82)70-27-25-69(26-28-70)55(74)24-32-89-39-60(36-86-29-21-52(71)61-40(5)57(75)64(8)78,37-87-30-22-53(72)62-41(6)58(76)65(9)79)38-88-31-23-54(73)63-42(7)59(77)66(10)80/h15-20,33-35,40-42,78-80H,11-14,21-32,36-39H2,1-10H3,(H3-,61,62,63,71,72,73,83,84,85)/p+1/t40-,41-,42-/m0/s1