sodium 4-[2-[2-[[5,6-dimethoxy-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonate

Systemtic Name: sodium 4-[2-[2-[[5,6-dimethoxy-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonate Openeye Name: sodium 4-[2-[2-[[5,6-dimethoxy-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonate CAS Name: sodium 4-[2-[2-[[5,6-dimethoxy-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]-2-butanesulfonate IUPAC Name: sodium 4-[2-[2-[[5,6-dimethoxy-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonate Traditional Name: sodium 4-[2-[3-[5,6-dimethoxy-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]-2-ethyl-prop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonate Formula: C34H37N2NaO9S3 MolecularWeight: 736.85035

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(=CC1=[N+](C2=CC(=C(C=C2S1)OC)OC)CCCS(=O)(=O)[O-])C=C3N(C4=C(O3)C=CC(=C4)C5=CC=CC=C5)CCC(C)S(=O)(=O)[O-].[Na+]

Isomeric SMILES

CCC(=CC1=[N+](C2=CC(=C(C=C2S1)OC)OC)CCCS(=O)(=O)[O-])C=C3N(C4=C(O3)C=CC(=C4)C5=CC=CC=C5)CCC(C)S(=O)(=O)[O-].[Na+]

InChI

InChI=1S/C34H38N2O9S3.Na/c1-5-24(19-34-36(15-9-17-47(37,38)39)28-21-30(43-3)31(44-4)22-32(28)46-34)18-33-35(16-14-23(2)48(40,41)42)27-20-26(12-13-29(27)45-33)25-10-7-6-8-11-25;/h6-8,10-13,18-23H,5,9,14-17H2,1-4H3,(H-,37,38,39,40,41,42);/q;+1/p-1