3-[2-[2-[[5-methoxy-3-(3-sulfopropyl)-1,3-benzoselenazol-3-ium-2-yl]methylidene]butylidene]-5,6-dimethyl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid

Systemtic Name: 3-[2-[2-[[5-methoxy-3-(3-sulfopropyl)-1,3-benzoselenazol-3-ium-2-yl]methylidene]butylidene]-5,6-dimethyl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid Openeye Name: 3-[2-[2-[[5-methoxy-3-(3-sulfopropyl)-1,3-benzoselenazol-3-ium-2-yl]methylene]butylidene]-5,6-dimethyl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid CAS Name: 3-[2-[2-[[5-methoxy-3-(3-sulfopropyl)-1,3-benzoselenazol-3-ium-2-yl]methylidene]butylidene]-5,6-dimethyl-1,3-benzothiazol-3-yl]-1-propanesulfonic acid IUPAC Name: 3-[2-[2-[[5-methoxy-3-(3-sulfopropyl)-1,3-benzoselenazol-3-ium-2-yl]methylidene]butylidene]-5,6-dimethyl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid Traditional Name: 3-[2-[2-ethyl-3-[5-methoxy-3-(3-sulfopropyl)-1,3-benzoselenazol-3-ium-2-yl]prop-2-enylidene]-5,6-dimethyl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid Formula: C28H35N2O7S3Se+ MolecularWeight: 686.7417

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(=CC1=[N+](C2=C([Se]1)C=CC(=C2)OC)CCCS(=O)(=O)O)C=C3N(C4=C(S3)C=C(C(=C4)C)C)CCCS(=O)(=O)O

Isomeric SMILES

CCC(=CC1=[N+](C2=C([Se]1)C=CC(=C2)OC)CCCS(=O)(=O)O)C=C3N(C4=C(S3)C=C(C(=C4)C)C)CCCS(=O)(=O)O

InChI

InChI=1S/C28H34N2O7S3Se/c1-5-21(16-27-29(10-6-12-39(31,32)33)23-14-19(2)20(3)15-25(23)38-27)17-28-30(11-7-13-40(34,35)36)24-18-22(37-4)8-9-26(24)41-28/h8-9,14-18H,5-7,10-13H2,1-4H3,(H-,31,32,33,34,35,36)/p+1