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

Systemtic Name: methyl 1-aminocarbonyl-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-5-methyl-4-(3-methylsulfanylpropyl)-3-naphthalen-1-yl-pyrrol-1-ium-1-carboxylate Openeye Name: methyl 1-carbamoyl-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-5-methyl-4-(3-methylsulfanylpropyl)-3-(1-naphthyl)pyrrol-1-ium-1-carboxylate CAS Name: 1-carbamoyl-2-[3-[(4-cyanophenyl)methyl]-4-imidazolyl]-5-methyl-4-[3-(methylthio)propyl]-3-(1-naphthalenyl)-1-pyrrol-1-iumcarboxylic acid methyl ester IUPAC Name: methyl 1-carbamoyl-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-5-methyl-4-(3-methylsulfanylpropyl)-3-naphthalen-1-ylpyrrol-1-ium-1-carboxylate Traditional Name: 1-carbamoyl-2-[3-(4-cyanobenzyl)imidazol-4-yl]-5-methyl-4-[3-(methylthio)propyl]-3-(1-naphthyl)pyrrol-1-ium-1-carboxylic acid methyl ester Formula: C33H32N5O3S+ MolecularWeight: 578.70388

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=C([N+]1(C(=O)N)C(=O)OC)C2=CN=CN2CC3=CC=C(C=C3)C#N)C4=CC=CC5=CC=CC=C54)CCCSC

Isomeric SMILES

CC1=C(C(=C([N+]1(C(=O)N)C(=O)OC)C2=CN=CN2CC3=CC=C(C=C3)C#N)C4=CC=CC5=CC=CC=C54)CCCSC

InChI

InChI=1S/C33H31N5O3S/c1-22-26(12-7-17-42-3)30(28-11-6-9-25-8-4-5-10-27(25)28)31(38(22,32(35)39)33(40)41-2)29-19-36-21-37(29)20-24-15-13-23(18-34)14-16-24/h4-6,8-11,13-16,19,21H,7,12,17,20H2,1-3H3,(H-,35,39)/p+1