3-[(2Z)-2-[(3-butyl-5-indol-1-yl-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-[(3-butyl-5-indol-1-yl-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-[(3-butyl-5-indol-1-yl-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-[[3-butyl-5-(1-indolyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-(1-indolyl)-1,3-benzoxazol-3-yl]-1-propanesulfonic acid IUPAC Name: 3-[(2Z)-2-[(3-butyl-5-indol-1-yl-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-[(3-butyl-5-indol-1-yl-1,3-benzothiazol-3-ium-2-yl)methylene]-5-indol-1-yl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid Formula: C38H35N4O4S2+ MolecularWeight: 675.8389

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCC[N+]1=C(SC2=C1C=C(C=C2)N3C=CC4=CC=CC=C43)C=C5N(C6=C(O5)C=CC(=C6)N7C=CC8=CC=CC=C87)CCCS(=O)(=O)O

Isomeric SMILES

CCCC[N+]1=C(SC2=C1C=C(C=C2)N3C=CC4=CC=CC=C43)/C=C\5/N(C6=C(O5)C=CC(=C6)N7C=CC8=CC=CC=C87)CCCS(=O)(=O)O

InChI

InChI=1S/C38H34N4O4S2/c1-2-3-19-42-34-25-30(40-22-18-28-10-5-7-12-32(28)40)14-16-36(34)47-38(42)26-37-41(20-8-23-48(43,44)45)33-24-29(13-15-35(33)46-37)39-21-17-27-9-4-6-11-31(27)39/h4-7,9-18,21-22,24-26H,2-3,8,19-20,23H2,1H3/p+1