(1E)-2-[2-[(E)-2-[(E)-[5-chloranyl-3-(4-sulfopentyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]-N-methylsulfonyl-ethanimidate

Systemtic Name: (1E)-2-[2-[(E)-2-[(E)-[5-chloranyl-3-(4-sulfopentyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]-N-methylsulfonyl-ethanimidate Openeye Name: (1E)-2-[2-[(E)-2-[(E)-[5-chloro-3-(4-sulfopentyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]-N-methylsulfonyl-ethanimidate CAS Name: (1E)-2-[2-[(E)-2-[(E)-[5-chloro-3-(4-sulfopentyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]-N-methylsulfonylethanimidate IUPAC Name: (1E)-2-[2-[(E)-2-[(E)-[5-chloro-3-(4-sulfopentyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]-N-methylsulfonylethanimidate Traditional Name: (1E)-2-[2-[(E)-2-[(E)-[5-chloro-3-(4-sulfopentyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]-N-mesyl-acetimidate Formula: C33H34ClN3O8S2 MolecularWeight: 700.22136

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C33H34ClN3O8S2/c1-4-23(17-32-36(16-8-9-22(2)47(41,42)43)28-20-26(34)13-15-30(28)44-32)18-33-37(21-31(38)35-46(3,39)40)27-19-25(12-14-29(27)45-33)24-10-6-5-7-11-24/h5-7,10-15,17-20,22H,4,8-9,16,21H2,1-3H3,(H-,35,38,41,42,43)