3-[(2Z)-2-[[3-(4-azanylbutyl)-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-chloranyl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid

Systemtic Name: 3-[(2Z)-2-[[3-(4-azanylbutyl)-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-chloranyl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid Openeye Name: 3-[(2Z)-2-[[3-(4-aminobutyl)-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylene]-5-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonic acid CAS Name: 3-[(2Z)-2-[[3-(4-aminobutyl)-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-chloro-1,3-benzothiazol-3-yl]-1-propanesulfonic acid IUPAC Name: 3-[(2Z)-2-[[3-(4-aminobutyl)-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonic acid Traditional Name: 3-[(2Z)-2-[[3-(4-aminobutyl)-5-phenyl-1,3-benzothiazol-3-ium-2-yl]methylene]-5-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonic acid Formula: C28H29ClN3O3S3+ MolecularWeight: 587.19616

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C2=CC3=C(C=C2)SC(=[N+]3CCCCN)C=C4N(C5=C(S4)C=CC(=C5)Cl)CCCS(=O)(=O)O

Isomeric SMILES

C1=CC=C(C=C1)C2=CC3=C(C=C2)SC(=[N+]3CCCCN)/C=C\4/N(C5=C(S4)C=CC(=C5)Cl)CCCS(=O)(=O)O

InChI

InChI=1S/C28H28ClN3O3S3/c29-22-10-12-26-24(18-22)32(15-6-16-38(33,34)35)28(37-26)19-27-31(14-5-4-13-30)23-17-21(9-11-25(23)36-27)20-7-2-1-3-8-20/h1-3,7-12,17-19H,4-6,13-16,30H2/p+1