6-ethoxy-2-[[5-[(6-ethoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)methyl]thiophen-2-yl]methyl]-3-methyl-1,3-benzothiazol-3-ium; methanesulfonate

Systemtic Name: 6-ethoxy-2-[[5-[(6-ethoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)methyl]thiophen-2-yl]methyl]-3-methyl-1,3-benzothiazol-3-ium; methanesulfonate Openeye Name: 6-ethoxy-2-[[5-[(6-ethoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)methyl]-2-thienyl]methyl]-3-methyl-1,3-benzothiazol-3-ium; methanesulfonate CAS Name: 6-ethoxy-2-[[5-[(6-ethoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)methyl]-2-thiophenyl]methyl]-3-methyl-1,3-benzothiazol-3-ium; methanesulfonate IUPAC Name: 6-ethoxy-2-[[5-[(6-ethoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)methyl]thiophen-2-yl]methyl]-3-methyl-1,3-benzothiazol-3-ium; methanesulfonate Traditional Name: 6-ethoxy-2-[[5-[(6-ethoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)methyl]-2-thienyl]methyl]-3-methyl-1,3-benzothiazol-3-ium dimesylate Formula: C28H34N2O8S5 MolecularWeight: 686.90316

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC2=C(C=C1)[N+](=C(S2)CC3=CC=C(S3)CC4=[N+](C5=C(S4)C=C(C=C5)OCC)C)C.CS(=O)(=O)[O-].CS(=O)(=O)[O-]

Isomeric SMILES

CCOC1=CC2=C(C=C1)[N+](=C(S2)CC3=CC=C(S3)CC4=[N+](C5=C(S4)C=C(C=C5)OCC)C)C.CS(=O)(=O)[O-].CS(=O)(=O)[O-]

InChI

InChI=1S/C26H28N2O2S3.2CH4O3S/c1-5-29-17-7-11-21-23(13-17)32-25(27(21)3)15-19-9-10-20(31-19)16-26-28(4)22-12-8-18(30-6-2)14-24(22)33-26;2*1-5(2,3)4/h7-14H,5-6,15-16H2,1-4H3;2*1H3,(H,2,3,4)/q+2;;/p-2