2-bromanylbenzenesulfonate; 2-methoxy-N-[3-(2-methoxyethyl)-2-(1-phenylazanylethenyl)-1,3-benzoxazol-3-ium-5-yl]ethanesulfonamide

Systemtic Name: 2-bromanylbenzenesulfonate; 2-methoxy-N-[3-(2-methoxyethyl)-2-(1-phenylazanylethenyl)-1,3-benzoxazol-3-ium-5-yl]ethanesulfonamide Openeye Name: N-[2-(1-anilinovinyl)-3-(2-methoxyethyl)-1,3-benzoxazol-3-ium-5-yl]-2-methoxy-ethanesulfonamide; 2-bromobenzenesulfonate CAS Name: N-[2-(1-anilinoethenyl)-3-(2-methoxyethyl)-1,3-benzoxazol-3-ium-5-yl]-2-methoxyethanesulfonamide; 2-bromobenzenesulfonate IUPAC Name: N-[2-(1-anilinoethenyl)-3-(2-methoxyethyl)-1,3-benzoxazol-3-ium-5-yl]-2-methoxyethanesulfonamide; 2-bromobenzenesulfonate Traditional Name: N-[2-(1-anilinovinyl)-3-(2-methoxyethyl)-1,3-benzoxazol-3-ium-5-yl]-2-methoxy-ethanesulfonamide; 2-bromobesylate Formula: C27H30BrN3O8S2 MolecularWeight: 668.5764

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Descriptors Computed from Structure

Canonical SMILES:

COCC[N+]1=C(OC2=C1C=C(C=C2)NS(=O)(=O)CCOC)C(=C)NC3=CC=CC=C3.C1=CC=C(C(=C1)S(=O)(=O)[O-])Br

Isomeric SMILES

COCC[N+]1=C(OC2=C1C=C(C=C2)NS(=O)(=O)CCOC)C(=C)NC3=CC=CC=C3.C1=CC=C(C(=C1)S(=O)(=O)[O-])Br

InChI

InChI=1S/C21H26N3O5S.C6H5BrO3S/c1-16(22-17-7-5-4-6-8-17)21-24(11-12-27-2)19-15-18(9-10-20(19)29-21)23-30(25,26)14-13-28-3;7-5-3-1-2-4-6(5)11(8,9)10/h4-10,15,22-23H,1,11-14H2,2-3H3;1-4H,(H,8,9,10)/q+1;/p-1