N,N-dimethyl-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)aniline; methane

Systemtic Name: N,N-dimethyl-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)aniline; methane Openeye Name: N,N-dimethyl-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)aniline; methane CAS Name: N,N-dimethyl-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)aniline; methane IUPAC Name: N,N-dimethyl-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)aniline; methane Traditional Name: dimethyl-[4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)phenyl]amine; methane Formula: C50H59N6S3+3 MolecularWeight: 840.23866

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Descriptors Computed from Structure

Canonical SMILES:

C.C.C[N+]1=C(SC2=CC=CC=C21)C3=CC=C(C=C3)N(C)C.C[N+]1=C(SC2=CC=CC=C21)C3=CC=C(C=C3)N(C)C.C[N+]1=C(SC2=CC=CC=C21)C3=CC=C(C=C3)N(C)C

Isomeric SMILES

C.C.C[N+]1=C(SC2=CC=CC=C21)C3=CC=C(C=C3)N(C)C.C[N+]1=C(SC2=CC=CC=C21)C3=CC=C(C=C3)N(C)C.C[N+]1=C(SC2=CC=CC=C21)C3=CC=C(C=C3)N(C)C

InChI

InChI=1S/3C16H17N2S.2CH4/c3*1-17(2)13-10-8-12(9-11-13)16-18(3)14-6-4-5-7-15(14)19-16;;/h3*4-11H,1-3H3;2*1H4/q3*+1;;