2-[1-azanyl-9,10-bis(oxidanylidene)-4-phenylazanyl-anthracen-2-yl]sulfanylethyl-trimethyl-azanium; methyl sulfate

Systemtic Name: 2-[1-azanyl-9,10-bis(oxidanylidene)-4-phenylazanyl-anthracen-2-yl]sulfanylethyl-trimethyl-azanium; methyl sulfate Openeye Name: 2-[(1-amino-4-anilino-9,10-dioxo-2-anthryl)sulfanyl]ethyl-trimethyl-ammonium; methyl sulfate CAS Name: 2-[(1-amino-4-anilino-9,10-dioxo-2-anthracenyl)thio]ethyl-trimethylammonium; methyl sulfate IUPAC Name: 2-(1-amino-4-anilino-9,10-dioxoanthracen-2-yl)sulfanylethyl-trimethylazanium; methyl sulfate Traditional Name: 2-[(1-amino-4-anilino-9,10-diketo-2-anthryl)thio]ethyl-trimethyl-ammonium; methyl sulfate Formula: C26H29N3O6S2 MolecularWeight: 543.65496

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Descriptors Computed from Structure

Canonical SMILES:

C[N+](C)(C)CCSC1=C(C2=C(C(=C1)NC3=CC=CC=C3)C(=O)C4=CC=CC=C4C2=O)N.COS(=O)(=O)[O-]

Isomeric SMILES

C[N+](C)(C)CCSC1=C(C2=C(C(=C1)NC3=CC=CC=C3)C(=O)C4=CC=CC=C4C2=O)N.COS(=O)(=O)[O-]

InChI

InChI=1S/C25H25N3O2S.CH4O4S/c1-28(2,3)13-14-31-20-15-19(27-16-9-5-4-6-10-16)21-22(23(20)26)25(30)18-12-8-7-11-17(18)24(21)29;1-5-6(2,3)4/h4-12,15H,13-14H2,1-3H3,(H2-,26,27,29,30);1H3,(H,2,3,4)