methyl 1-aminocarbonyl-2-[3-(1H-imidazol-5-yl)propyl]-3-(3-methylsulfanylpropyl)-4-naphthalen-1-yl-pyrrol-1-ium-1-carboxylate

Systemtic Name: methyl 1-aminocarbonyl-2-[3-(1H-imidazol-5-yl)propyl]-3-(3-methylsulfanylpropyl)-4-naphthalen-1-yl-pyrrol-1-ium-1-carboxylate Openeye Name: methyl 1-carbamoyl-2-[3-(1H-imidazol-5-yl)propyl]-3-(3-methylsulfanylpropyl)-4-(1-naphthyl)pyrrol-1-ium-1-carboxylate CAS Name: 1-carbamoyl-2-[3-(1H-imidazol-5-yl)propyl]-3-[3-(methylthio)propyl]-4-(1-naphthalenyl)-1-pyrrol-1-iumcarboxylic acid methyl ester IUPAC Name: methyl 1-carbamoyl-2-[3-(1H-imidazol-5-yl)propyl]-3-(3-methylsulfanylpropyl)-4-naphthalen-1-ylpyrrol-1-ium-1-carboxylate Traditional Name: 1-carbamoyl-2-[3-(1H-imidazol-5-yl)propyl]-3-[3-(methylthio)propyl]-4-(1-naphthyl)pyrrol-1-ium-1-carboxylic acid methyl ester Formula: C27H31N4O3S+ MolecularWeight: 491.62504

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)[N+]1(C=C(C(=C1CCCC2=CN=CN2)CCCSC)C3=CC=CC4=CC=CC=C43)C(=O)N

Isomeric SMILES

COC(=O)[N+]1(C=C(C(=C1CCCC2=CN=CN2)CCCSC)C3=CC=CC4=CC=CC=C43)C(=O)N

InChI

InChI=1S/C27H30N4O3S/c1-34-27(33)31(26(28)32)17-24(22-12-5-9-19-8-3-4-11-21(19)22)23(13-7-15-35-2)25(31)14-6-10-20-16-29-18-30-20/h3-5,8-9,11-12,16-18H,6-7,10,13-15H2,1-2H3,(H2-,28,29,30,32)/p+1