2-[2-[(E)-2-[(E)-(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]ethanesulfonic acid

Systemtic Name: 2-[2-[(E)-2-[(E)-(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]ethanesulfonic acid Openeye Name: 2-[2-[(E)-2-[(E)-(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]ethanesulfonic acid CAS Name: 2-[2-[(E)-2-[(E)-(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]ethanesulfonic acid IUPAC Name: 2-[2-[(E)-2-[(E)-(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]ethanesulfonic acid Traditional Name: 2-[2-[(E)-2-[(E)-(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]ethanesulfonic acid Formula: C35H33N2O3S3+ MolecularWeight: 625.84312

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=CC1=[N+](C2=C(S1)C=CC(=C2)C3=CC=CC=C3)CCS(=O)(=O)O)C=C4N(C5=C(S4)C=CC(=C5)C6=CC=CC=C6)CC

Isomeric SMILES

CC/C(=C\C1=[N+](C2=C(S1)C=CC(=C2)C3=CC=CC=C3)CCS(=O)(=O)O)/C=C/4\N(C5=C(S4)C=CC(=C5)C6=CC=CC=C6)CC

InChI

InChI=1S/C35H32N2O3S3/c1-3-25(21-34-36(4-2)30-23-28(15-17-32(30)41-34)26-11-7-5-8-12-26)22-35-37(19-20-43(38,39)40)31-24-29(16-18-33(31)42-35)27-13-9-6-10-14-27/h5-18,21-24H,3-4,19-20H2,1-2H3/p+1