N,N-diethylethanamine; 3-[5-methoxy-2-[[5-methoxy-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate

Systemtic Name: N,N-diethylethanamine; 3-[5-methoxy-2-[[5-methoxy-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate Openeye Name: N,N-diethylethanamine; 3-[5-methoxy-2-[[5-methoxy-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylene]-1,3-benzothiazol-3-yl]propane-1-sulfonate CAS Name: N,N-diethylethanamine; 3-[5-methoxy-2-[[5-methoxy-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]-1-propanesulfonate IUPAC Name: N,N-diethylethanamine; 3-[5-methoxy-2-[[5-methoxy-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate Traditional Name: 3-[5-methoxy-2-[[5-methoxy-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylene]-1,3-benzothiazol-3-yl]propane-1-sulfonate; triethylamine Formula: C29H41N3O8S4 MolecularWeight: 687.91114

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)CC.COC1=CC2=C(C=C1)SC(=CC3=[N+](C4=C(S3)C=CC(=C4)OC)CCCS(=O)(=O)O)N2CCCS(=O)(=O)[O-]

Isomeric SMILES

CCN(CC)CC.COC1=CC2=C(C=C1)SC(=CC3=[N+](C4=C(S3)C=CC(=C4)OC)CCCS(=O)(=O)O)N2CCCS(=O)(=O)[O-]

InChI

InChI=1S/C23H26N2O8S4.C6H15N/c1-32-16-5-7-20-18(13-16)24(9-3-11-36(26,27)28)22(34-20)15-23-25(10-4-12-37(29,30)31)19-14-17(33-2)6-8-21(19)35-23;1-4-7(5-2)6-3/h5-8,13-15H,3-4,9-12H2,1-2H3,(H-,26,27,28,29,30,31);4-6H2,1-3H3