2-[(E)-2-[4-(4-octan-2-ylpiperazin-1-yl)phenyl]ethenyl]-3-prop-2-enyl-1,3-benzothiazol-3-ium bromide

Systemtic Name: 2-[(E)-2-[4-(4-octan-2-ylpiperazin-1-yl)phenyl]ethenyl]-3-prop-2-enyl-1,3-benzothiazol-3-ium bromide Openeye Name: 3-allyl-2-[(E)-2-[4-[4-(1-methylheptyl)piperazin-1-yl]phenyl]vinyl]-1,3-benzothiazol-3-ium bromide CAS Name: 2-[(E)-2-[4-(4-octan-2-yl-1-piperazinyl)phenyl]ethenyl]-3-prop-2-enyl-1,3-benzothiazol-3-ium bromide IUPAC Name: 2-[(E)-2-[4-(4-octan-2-ylpiperazin-1-yl)phenyl]ethenyl]-3-prop-2-enyl-1,3-benzothiazol-3-ium bromide Traditional Name: 3-allyl-2-[(E)-2-[4-[4-(1-methylheptyl)piperazino]phenyl]vinyl]-1,3-benzothiazol-3-ium bromide Formula: C30H40BrN3S MolecularWeight: 554.6277

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC(C)N1CCN(CC1)C2=CC=C(C=C2)C=CC3=[N+](C4=CC=CC=C4S3)CC=C.[Br-]

Isomeric SMILES

CCCCCCC(C)N1CCN(CC1)C2=CC=C(C=C2)/C=C/C3=[N+](C4=CC=CC=C4S3)CC=C.[Br-]

InChI

InChI=1S/C30H40N3S.BrH/c1-4-6-7-8-11-25(3)31-21-23-32(24-22-31)27-17-14-26(15-18-27)16-19-30-33(20-5-2)28-12-9-10-13-29(28)34-30;/h5,9-10,12-19,25H,2,4,6-8,11,20-24H2,1,3H3;1H/q+1;/p-1