N-[3-ethyl-2-[(E)-2-phenylazanylethenyl]-1,3-benzoxazol-3-ium-5-yl]hexane-1-sulfonamide; 4-methylbenzenesulfonate

Systemtic Name: N-[3-ethyl-2-[(E)-2-phenylazanylethenyl]-1,3-benzoxazol-3-ium-5-yl]hexane-1-sulfonamide; 4-methylbenzenesulfonate Openeye Name: N-[2-[(E)-2-anilinovinyl]-3-ethyl-1,3-benzoxazol-3-ium-5-yl]hexane-1-sulfonamide; 4-methylbenzenesulfonate CAS Name: N-[2-[(E)-2-anilinoethenyl]-3-ethyl-1,3-benzoxazol-3-ium-5-yl]-1-hexanesulfonamide; 4-methylbenzenesulfonate IUPAC Name: N-[2-[(E)-2-anilinoethenyl]-3-ethyl-1,3-benzoxazol-3-ium-5-yl]hexane-1-sulfonamide; 4-methylbenzenesulfonate Traditional Name: N-[2-[(E)-2-anilinovinyl]-3-ethyl-1,3-benzoxazol-3-ium-5-yl]hexane-1-sulfonamide tosylate Formula: C30H37N3O6S2 MolecularWeight: 599.76128

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCS(=O)(=O)NC1=CC2=C(C=C1)OC(=[N+]2CC)C=CNC3=CC=CC=C3.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCCCCCS(=O)(=O)NC1=CC2=C(C=C1)OC(=[N+]2CC)/C=C/NC3=CC=CC=C3.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C23H29N3O3S.C7H8O3S/c1-3-5-6-10-17-30(27,28)25-20-13-14-22-21(18-20)26(4-2)23(29-22)15-16-24-19-11-8-7-9-12-19;1-6-2-4-7(5-3-6)11(8,9)10/h7-9,11-16,18,25H,3-6,10,17H2,1-2H3;2-5H,1H3,(H,8,9,10)