N-[2-[[9,10-bis(oxidanylidene)anthracen-2-yl]methylsulfanyl]ethyl]-4-[methyl-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenyl-quinolin-1-ium-2-yl]amino]butanamide

Systemtic Name: N-[2-[[9,10-bis(oxidanylidene)anthracen-2-yl]methylsulfanyl]ethyl]-4-[methyl-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenyl-quinolin-1-ium-2-yl]amino]butanamide Openeye Name: N-[2-[(9,10-dioxo-2-anthryl)methylsulfanyl]ethyl]-4-[methyl-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenyl-quinolin-1-ium-2-yl]amino]butanamide CAS Name: N-[2-[(9,10-dioxo-2-anthracenyl)methylthio]ethyl]-4-[methyl-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenyl-2-quinolin-1-iumyl]amino]butanamide IUPAC Name: N-[2-[(9,10-dioxoanthracen-2-yl)methylsulfanyl]ethyl]-4-[methyl-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]butanamide Traditional Name: N-[2-[(9,10-diketo-2-anthryl)methylthio]ethyl]-4-[methyl-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenyl-quinolin-1-ium-2-yl]amino]butyramide Formula: C46H41N4O3S2+ MolecularWeight: 761.97274

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=CC=CC=C2SC1=CC3=CC(=[N+](C4=CC=CC=C43)C5=CC=CC=C5)N(C)CCCC(=O)NCCSCC6=CC7=C(C=C6)C(=O)C8=CC=CC=C8C7=O

Isomeric SMILES

CN\1C2=CC=CC=C2S/C1=C/C3=CC(=[N+](C4=CC=CC=C43)C5=CC=CC=C5)N(C)CCCC(=O)NCCSCC6=CC7=C(C=C6)C(=O)C8=CC=CC=C8C7=O

InChI

InChI=1S/C46H40N4O3S2/c1-48(25-12-21-42(51)47-24-26-54-30-31-22-23-37-38(27-31)46(53)36-17-7-6-16-35(36)45(37)52)43-28-32(29-44-49(2)40-19-10-11-20-41(40)55-44)34-15-8-9-18-39(34)50(43)33-13-4-3-5-14-33/h3-11,13-20,22-23,27-29H,12,21,24-26,30H2,1-2H3/p+1