3-[(2E)-2-[(E)-3-[3-[2-(2-azaniumyl-5-oxidanylidene-3-azoniaspiro[2.2]pentan-4-yl)ethyl]-5-chloranyl-1,3-benzoxazol-3-ium-2-yl]-2-methyl-prop-2-enylidene]-5-methyl-1,3-benzoxazol-3-yl]propane-1-sulfonate

Systemtic Name: 3-[(2E)-2-[(E)-3-[3-[2-(2-azaniumyl-5-oxidanylidene-3-azoniaspiro[2.2]pentan-4-yl)ethyl]-5-chloranyl-1,3-benzoxazol-3-ium-2-yl]-2-methyl-prop-2-enylidene]-5-methyl-1,3-benzoxazol-3-yl]propane-1-sulfonate Openeye Name: 3-[(2E)-2-[(E)-3-[3-[2-(2-azaniumyl-5-oxo-3-azoniaspiro[2.2]pentan-4-yl)ethyl]-5-chloro-1,3-benzoxazol-3-ium-2-yl]-2-methyl-prop-2-enylidene]-5-methyl-1,3-benzoxazol-3-yl]propane-1-sulfonate CAS Name: 3-[(2E)-2-[(E)-3-[3-[2-(2-ammonio-5-oxo-3-azoniaspiro[2.2]pentan-4-yl)ethyl]-5-chloro-1,3-benzoxazol-3-ium-2-yl]-2-methylprop-2-enylidene]-5-methyl-1,3-benzoxazol-3-yl]-1-propanesulfonate IUPAC Name: 3-[(2E)-2-[(E)-3-[3-[2-(2-azaniumyl-5-oxo-3-azoniaspiro[2.2]pentan-4-yl)ethyl]-5-chloro-1,3-benzoxazol-3-ium-2-yl]-2-methylprop-2-enylidene]-5-methyl-1,3-benzoxazol-3-yl]propane-1-sulfonate Traditional Name: 3-[(2E)-2-[(E)-3-[3-[2-(2-ammonio-5-keto-3-azoniaspiro[2.2]pentan-4-yl)ethyl]-5-chloro-1,3-benzoxazol-3-ium-2-yl]-2-methyl-prop-2-enylidene]-5-methyl-1,3-benzoxazol-3-yl]propane-1-sulfonate Formula: C28H31ClN4O6S+2 MolecularWeight: 587.08694

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)OC(=CC(=CC3=[N+](C4=C(O3)C=CC(=C4)Cl)CCC5C(=O)[N+]56CC6[NH3+])C)N2CCCS(=O)(=O)[O-]

Isomeric SMILES

CC1=CC2=C(C=C1)O/C(=C/C(=C/C3=[N+](C4=C(O3)C=CC(=C4)Cl)CCC5C(=O)[N+]56CC6[NH3+])/C)/N2CCCS(=O)(=O)[O-]

InChI

InChI=1S/C28H30ClN4O6S/c1-17-4-6-23-20(12-17)31(9-3-11-40(35,36)37)26(38-23)13-18(2)14-27-32(21-15-19(29)5-7-24(21)39-27)10-8-22-28(34)33(22)16-25(33)30/h4-7,12-15,22,25H,3,8-11,16,30H2,1-2H3/q+1/p+1