4-[4-[(E)-2-[4-(4-octanoylpiperazin-1-yl)phenyl]ethenyl]quinolin-1-ium-1-yl]butane-1-sulfonate

Systemtic Name: 4-[4-[(E)-2-[4-(4-octanoylpiperazin-1-yl)phenyl]ethenyl]quinolin-1-ium-1-yl]butane-1-sulfonate Openeye Name: 4-[4-[(E)-2-[4-(4-octanoylpiperazin-1-yl)phenyl]vinyl]quinolin-1-ium-1-yl]butane-1-sulfonate CAS Name: 4-[4-[(E)-2-[4-[4-(1-oxooctyl)-1-piperazinyl]phenyl]ethenyl]-1-quinolin-1-iumyl]-1-butanesulfonate IUPAC Name: 4-[4-[(E)-2-[4-(4-octanoylpiperazin-1-yl)phenyl]ethenyl]quinolin-1-ium-1-yl]butane-1-sulfonate Traditional Name: 4-[4-[(E)-2-[4-(4-caprylylpiperazino)phenyl]vinyl]quinolin-1-ium-1-yl]butane-1-sulfonate Formula: C33H43N3O4S MolecularWeight: 577.77722

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCC(=O)N1CCN(CC1)C2=CC=C(C=C2)C=CC3=CC=[N+](C4=CC=CC=C34)CCCCS(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCC(=O)N1CCN(CC1)C2=CC=C(C=C2)/C=C/C3=CC=[N+](C4=CC=CC=C34)CCCCS(=O)(=O)[O-]

InChI

InChI=1S/C33H43N3O4S/c1-2-3-4-5-6-13-33(37)36-25-23-34(24-26-36)30-18-15-28(16-19-30)14-17-29-20-22-35(21-9-10-27-41(38,39)40)32-12-8-7-11-31(29)32/h7-8,11-12,14-20,22H,2-6,9-10,13,21,23-27H2,1H3