3-[(phenylmethyl)-[4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]phenyl]amino]propanenitrile chloride

Systemtic Name: 3-[(phenylmethyl)-[4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]phenyl]amino]propanenitrile chloride Openeye Name: 3-[N-benzyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)vinyl]anilino]propanenitrile chloride CAS Name: 3-[N-(phenylmethyl)-4-[(E)-2-(1,3,3-trimethyl-2-indol-1-iumyl)ethenyl]anilino]propanenitrile chloride IUPAC Name: 3-[N-benzyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]anilino]propanenitrile chloride Traditional Name: 3-[N-benzyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)vinyl]anilino]propionitrile chloride Formula: C29H30ClN3 MolecularWeight: 456.0216

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C2=CC=CC=C2[N+](=C1C=CC3=CC=C(C=C3)N(CCC#N)CC4=CC=CC=C4)C)C.[Cl-]

Isomeric SMILES

CC1(C2=CC=CC=C2[N+](=C1/C=C/C3=CC=C(C=C3)N(CCC#N)CC4=CC=CC=C4)C)C.[Cl-]

InChI

InChI=1S/C29H30N3.ClH/c1-29(2)26-12-7-8-13-27(26)31(3)28(29)19-16-23-14-17-25(18-15-23)32(21-9-20-30)22-24-10-5-4-6-11-24;/h4-8,10-19H,9,21-22H2,1-3H3;1H/q+1;/p-1