sodium 3-[(2E)-2-[(2Z)-2-[[5-chloranyl-3-(4-sulfobutyl)-2H-1,3-benzothiazol-2-yl]methylidene]butylidene]benzo[e][1,3]benzoxazol-1-yl]propane-1-sulfonate

Systemtic Name: sodium 3-[(2E)-2-[(2Z)-2-[[5-chloranyl-3-(4-sulfobutyl)-2H-1,3-benzothiazol-2-yl]methylidene]butylidene]benzo[e][1,3]benzoxazol-1-yl]propane-1-sulfonate Openeye Name: sodium 3-[(2E)-2-[(2Z)-2-[[5-chloro-3-(4-sulfobutyl)-2H-1,3-benzothiazol-2-yl]methylene]butylidene]benzo[e][1,3]benzoxazol-1-yl]propane-1-sulfonate CAS Name: sodium 3-[(2E)-2-[(2Z)-2-[[5-chloro-3-(4-sulfobutyl)-2H-1,3-benzothiazol-2-yl]methylidene]butylidene]-1-benzo[e][1,3]benzoxazolyl]-1-propanesulfonate IUPAC Name: sodium 3-[(2E)-2-[(2Z)-2-[[5-chloro-3-(4-sulfobutyl)-2H-1,3-benzothiazol-2-yl]methylidene]butylidene]benzo[e][1,3]benzoxazol-1-yl]propane-1-sulfonate Traditional Name: sodium 3-[(2E)-2-[(Z)-3-[5-chloro-3-(4-sulfobutyl)-2H-1,3-benzothiazol-2-yl]-2-ethyl-prop-2-enylidene]benzo[e][1,3]benzoxazol-1-yl]propane-1-sulfonate Formula: C30H32ClN2NaO7S3 MolecularWeight: 687.22205

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=CC1N(C2=C(S1)C=CC(=C2)Cl)CCCCS(=O)(=O)O)C=C3N(C4=C(O3)C=CC5=CC=CC=C54)CCCS(=O)(=O)[O-].[Na+]

Isomeric SMILES

CC/C(=C/C1N(C2=C(S1)C=CC(=C2)Cl)CCCCS(=O)(=O)O)/C=C/3\N(C4=C(O3)C=CC5=CC=CC=C54)CCCS(=O)(=O)[O-].[Na+]

InChI

InChI=1S/C30H33ClN2O7S3.Na/c1-2-21(19-29-32(14-5-6-16-42(34,35)36)25-20-23(31)11-13-27(25)41-29)18-28-33(15-7-17-43(37,38)39)30-24-9-4-3-8-22(24)10-12-26(30)40-28;/h3-4,8-13,18-20,29H,2,5-7,14-17H2,1H3,(H,34,35,36)(H,37,38,39);/q;+1/p-1/b21-19-,28-18+;