3-[(2E)-5-chloranyl-2-[(2E)-2-[[3-[3-(ethylaminooxysulfonyl)propyl]-5-phenyl-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate

Systemtic Name: 3-[(2E)-5-chloranyl-2-[(2E)-2-[[3-[3-(ethylaminooxysulfonyl)propyl]-5-phenyl-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate Openeye Name: 3-[(2E)-5-chloro-2-[(2E)-2-[[3-[3-(ethylaminooxysulfonyl)propyl]-5-phenyl-1,3-benzoxazol-3-ium-2-yl]methylene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate CAS Name: 3-[(2E)-5-chloro-2-[(2E)-2-[[3-[3-(ethylaminooxysulfonyl)propyl]-5-phenyl-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]-1-propanesulfonate IUPAC Name: 3-[(2E)-5-chloro-2-[(2E)-2-[[3-[3-(ethylaminooxysulfonyl)propyl]-5-phenyl-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate Traditional Name: 3-[(2E)-5-chloro-2-[(E)-2-ethyl-3-[3-[3-(ethylaminooxysulfonyl)propyl]-5-phenyl-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate Formula: C33H36ClN3O8S2 MolecularWeight: 702.23724

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=CC1=[N+](C2=C(O1)C=CC(=C2)C3=CC=CC=C3)CCCS(=O)(=O)ONCC)C=C4N(C5=C(O4)C=CC(=C5)Cl)CCCS(=O)(=O)[O-]

Isomeric SMILES

CC/C(=C\C1=[N+](C2=C(O1)C=CC(=C2)C3=CC=CC=C3)CCCS(=O)(=O)ONCC)/C=C/4\N(C5=C(O4)C=CC(=C5)Cl)CCCS(=O)(=O)[O-]

InChI

InChI=1S/C33H36ClN3O8S2/c1-3-24(21-33-37(16-8-18-46(38,39)40)29-23-27(34)13-15-31(29)44-33)20-32-36(17-9-19-47(41,42)45-35-4-2)28-22-26(12-14-30(28)43-32)25-10-6-5-7-11-25/h5-7,10-15,20-23,35H,3-4,8-9,16-19H2,1-2H3