N,N-diethyl-3-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline phosphate

Systemtic Name: N,N-diethyl-3-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline phosphate Openeye Name: N,N-diethyl-3-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)vinyl]aniline phosphate CAS Name: N,N-diethyl-3-methyl-4-[(E)-2-(1,3,3-trimethyl-2-indol-1-iumyl)ethenyl]aniline phosphate IUPAC Name: N,N-diethyl-3-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline phosphate Traditional Name: diethyl-[3-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)vinyl]phenyl]amine phosphate Formula: C72H93N6O4P MolecularWeight: 1137.520381

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)C1=CC(=C(C=C1)C=CC2=[N+](C3=CC=CC=C3C2(C)C)C)C.CCN(CC)C1=CC(=C(C=C1)C=CC2=[N+](C3=CC=CC=C3C2(C)C)C)C.CCN(CC)C1=CC(=C(C=C1)C=CC2=[N+](C3=CC=CC=C3C2(C)C)C)C.[O-]P(=O)([O-])[O-]

Isomeric SMILES

CCN(C1=CC(=C(C=C1)/C=C/C2=[N+](C3=CC=CC=C3C2(C)C)C)C)CC.CCN(C1=CC(=C(C=C1)/C=C/C2=[N+](C3=CC=CC=C3C2(C)C)C)C)CC.CCN(C1=CC(=C(C=C1)/C=C/C2=[N+](C3=CC=CC=C3C2(C)C)C)C)CC.[O-]P(=O)([O-])[O-]

InChI

InChI=1S/3C24H31N2.H3O4P/c3*1-7-26(8-2)20-15-13-19(18(3)17-20)14-16-23-24(4,5)21-11-9-10-12-22(21)25(23)6;1-5(2,3)4/h3*9-17H,7-8H2,1-6H3;(H3,1,2,3,4)/q3*+1;/p-3