3-[(2Z)-2-[(5-bromanyl-3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-indol-1-yl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid

Systemtic Name: 3-[(2Z)-2-[(5-bromanyl-3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-indol-1-yl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid Openeye Name: 3-[(2Z)-2-[(5-bromo-3-butyl-1,3-benzothiazol-3-ium-2-yl)methylene]-5-indol-1-yl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid CAS Name: 3-[(2Z)-2-[(5-bromo-3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-(1-indolyl)-1,3-benzoxazol-3-yl]-1-propanesulfonic acid IUPAC Name: 3-[(2Z)-2-[(5-bromo-3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-indol-1-yl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid Traditional Name: 3-[(2Z)-2-[(5-bromo-3-butyl-1,3-benzothiazol-3-ium-2-yl)methylene]-5-indol-1-yl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid Formula: C30H29BrN3O4S2+ MolecularWeight: 639.60296

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Descriptors Computed from Structure

Canonical SMILES:

CCCC[N+]1=C(SC2=C1C=C(C=C2)Br)C=C3N(C4=C(O3)C=CC(=C4)N5C=CC6=CC=CC=C65)CCCS(=O)(=O)O

Isomeric SMILES

CCCC[N+]1=C(SC2=C1C=C(C=C2)Br)/C=C\3/N(C4=C(O3)C=CC(=C4)N5C=CC6=CC=CC=C65)CCCS(=O)(=O)O

InChI

InChI=1S/C30H28BrN3O4S2/c1-2-3-14-34-26-18-22(31)9-12-28(26)39-30(34)20-29-33(15-6-17-40(35,36)37)25-19-23(10-11-27(25)38-29)32-16-13-21-7-4-5-8-24(21)32/h4-5,7-13,16,18-20H,2-3,6,14-15,17H2,1H3/p+1