ethyl (3S)-1-[[1-(6-methyl-1,3-benzothiazol-2-yl)pyrrol-2-yl]methyl]piperidin-1-ium-3-carboxylate

Systemtic Name: ethyl (3S)-1-[[1-(6-methyl-1,3-benzothiazol-2-yl)pyrrol-2-yl]methyl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-1-[[1-(6-methyl-1,3-benzothiazol-2-yl)pyrrol-2-yl]methyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-1-[[1-(6-methyl-1,3-benzothiazol-2-yl)-2-pyrrolyl]methyl]-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[[1-(6-methyl-1,3-benzothiazol-2-yl)pyrrol-2-yl]methyl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-1-[[1-(6-methyl-1,3-benzothiazol-2-yl)pyrrol-2-yl]methyl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C21H26N3O2S+ MolecularWeight: 384.51504

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCC[NH+](C1)CC2=CC=CN2C3=NC4=C(S3)C=C(C=C4)C

Isomeric SMILES

CCOC(=O)[C@H]1CCC[NH+](C1)CC2=CC=CN2C3=NC4=C(S3)C=C(C=C4)C

InChI

InChI=1S/C21H25N3O2S/c1-3-26-20(25)16-6-4-10-23(13-16)14-17-7-5-11-24(17)21-22-18-9-8-15(2)12-19(18)27-21/h5,7-9,11-12,16H,3-4,6,10,13-14H2,1-2H3/p+1/t16-/m0/s1