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

Systemtic Name: 3-[(2Z)-2-[(2Z)-2-[[3-[3-(ethylaminooxysulfonyl)propyl]benzo[f][1,3]benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate Openeye Name: 3-[(2Z)-2-[(2Z)-2-[[3-[3-(ethylaminooxysulfonyl)propyl]benzo[f][1,3]benzoxazol-3-ium-2-yl]methylene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate CAS Name: 3-[(2Z)-2-[(2Z)-2-[[3-[3-(ethylaminooxysulfonyl)propyl]-2-benzo[f][1,3]benzoxazol-3-iumyl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]-1-propanesulfonate IUPAC Name: 3-[(2Z)-2-[(2Z)-2-[[3-[3-(ethylaminooxysulfonyl)propyl]benzo[f][1,3]benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate Traditional Name: 3-[(2Z)-2-[(Z)-2-ethyl-3-[3-[3-(ethylaminooxysulfonyl)propyl]benzo[f][1,3]benzoxazol-3-ium-2-yl]prop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate Formula: C37H39N3O8S2 MolecularWeight: 717.85086

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(=CC1=[N+](C2=CC3=CC=CC=C3C=C2O1)CCCS(=O)(=O)ONCC)C=C4N(C5=C(O4)C=CC(=C5)C6=CC=CC=C6)CCCS(=O)(=O)[O-]

Isomeric SMILES

CC/C(=C/C1=[N+](C2=CC3=CC=CC=C3C=C2O1)CCCS(=O)(=O)ONCC)/C=C\4/N(C5=C(O4)C=CC(=C5)C6=CC=CC=C6)CCCS(=O)(=O)[O-]

InChI

InChI=1S/C37H39N3O8S2/c1-3-27(22-36-39(18-10-20-49(41,42)43)32-25-31(16-17-34(32)46-36)28-12-6-5-7-13-28)23-37-40(19-11-21-50(44,45)48-38-4-2)33-24-29-14-8-9-15-30(29)26-35(33)47-37/h5-9,12-17,22-26,38H,3-4,10-11,18-21H2,1-2H3