N,N-dibutyl-4-[(E)-2-[1-(3-isothiocyanatopropyl)pyridin-1-ium-4-yl]ethenyl]aniline bromide

Systemtic Name: N,N-dibutyl-4-[(E)-2-[1-(3-isothiocyanatopropyl)pyridin-1-ium-4-yl]ethenyl]aniline bromide Openeye Name: N,N-dibutyl-4-[(E)-2-[1-(3-isothiocyanatopropyl)pyridin-1-ium-4-yl]vinyl]aniline bromide CAS Name: N,N-dibutyl-4-[(E)-2-[1-(3-isothiocyanatopropyl)-4-pyridin-1-iumyl]ethenyl]aniline bromide IUPAC Name: N,N-dibutyl-4-[(E)-2-[1-(3-isothiocyanatopropyl)pyridin-1-ium-4-yl]ethenyl]aniline bromide Traditional Name: dibutyl-[4-[(E)-2-[1-(3-isothiocyanatopropyl)pyridin-1-ium-4-yl]vinyl]phenyl]amine bromide Formula: C25H34BrN3S MolecularWeight: 488.52656

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN(CCCC)C1=CC=C(C=C1)C=CC2=CC=[N+](C=C2)CCCN=C=S.[Br-]

Isomeric SMILES

CCCCN(CCCC)C1=CC=C(C=C1)/C=C/C2=CC=[N+](C=C2)CCCN=C=S.[Br-]

InChI

InChI=1S/C25H34N3S.BrH/c1-3-5-18-28(19-6-4-2)25-12-10-23(11-13-25)8-9-24-14-20-27(21-15-24)17-7-16-26-22-29;/h8-15,20-21H,3-7,16-19H2,1-2H3;1H/q+1;/p-1