2-[2-(2,5-dimethyl-1-phenyl-pyrrol-3-yl)ethenyl]-N,N,1-trimethyl-quinolin-1-ium-6-amine; methyl sulfate

Systemtic Name: 2-[2-(2,5-dimethyl-1-phenyl-pyrrol-3-yl)ethenyl]-N,N,1-trimethyl-quinolin-1-ium-6-amine; methyl sulfate Openeye Name: 2-[2-(2,5-dimethyl-1-phenyl-pyrrol-3-yl)vinyl]-N,N,1-trimethyl-quinolin-1-ium-6-amine; methyl sulfate CAS Name: 2-[2-(2,5-dimethyl-1-phenyl-3-pyrrolyl)ethenyl]-N,N,1-trimethyl-6-quinolin-1-iumamine; methyl sulfate IUPAC Name: 2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-N,N,1-trimethylquinolin-1-ium-6-amine; methyl sulfate Traditional Name: [2-[2-(2,5-dimethyl-1-phenyl-pyrrol-3-yl)vinyl]-1-methyl-quinolin-1-ium-6-yl]-dimethyl-amine; methyl sulfate Formula: C27H31N3O4S MolecularWeight: 493.61774

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1C2=CC=CC=C2)C)C=CC3=[N+](C4=C(C=C3)C=C(C=C4)N(C)C)C.COS(=O)(=O)[O-]

Isomeric SMILES

CC1=CC(=C(N1C2=CC=CC=C2)C)C=CC3=[N+](C4=C(C=C3)C=C(C=C4)N(C)C)C.COS(=O)(=O)[O-]

InChI

InChI=1S/C26H28N3.CH4O4S/c1-19-17-21(20(2)29(19)24-9-7-6-8-10-24)11-13-23-14-12-22-18-25(27(3)4)15-16-26(22)28(23)5;1-5-6(2,3)4/h6-18H,1-5H3;1H3,(H,2,3,4)/q+1;/p-1