3-[2-[2-[(5-bromanyl-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-6-chloranyl-quinolin-1-ium-1-yl]propane-1-sulfonate

Systemtic Name: 3-[2-[2-[(5-bromanyl-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-6-chloranyl-quinolin-1-ium-1-yl]propane-1-sulfonate Openeye Name: 3-[2-[2-[(5-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-6-chloro-quinolin-1-ium-1-yl]propane-1-sulfonate CAS Name: 3-[2-[2-[(5-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-6-chloro-1-quinolin-1-iumyl]-1-propanesulfonate IUPAC Name: 3-[2-[2-[(5-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-6-chloroquinolin-1-ium-1-yl]propane-1-sulfonate Traditional Name: 3-[2-[2-[(5-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-6-chloro-quinolin-1-ium-1-yl]propane-1-sulfonate Formula: C26H26BrClN2O3S2 MolecularWeight: 593.98324

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=CC1=[N+](C2=C(C=C1)C=C(C=C2)Cl)CCCS(=O)(=O)[O-])C=C3N(C4=C(S3)C=CC(=C4)Br)CC

Isomeric SMILES

CCC(=CC1=[N+](C2=C(C=C1)C=C(C=C2)Cl)CCCS(=O)(=O)[O-])C=C3N(C4=C(S3)C=CC(=C4)Br)CC

InChI

InChI=1S/C26H26BrClN2O3S2/c1-3-18(15-26-29(4-2)24-17-20(27)7-11-25(24)34-26)14-22-9-6-19-16-21(28)8-10-23(19)30(22)12-5-13-35(31,32)33/h6-11,14-17H,3-5,12-13H2,1-2H3