ethyl 1-[[1-(6-methyl-1,3-benzothiazol-2-yl)pyrrol-2-yl]methyl]piperidin-1-ium-4-carboxylate

Systemtic Name: ethyl 1-[[1-(6-methyl-1,3-benzothiazol-2-yl)pyrrol-2-yl]methyl]piperidin-1-ium-4-carboxylate Openeye Name: ethyl 1-[[1-(6-methyl-1,3-benzothiazol-2-yl)pyrrol-2-yl]methyl]piperidin-1-ium-4-carboxylate CAS Name: 1-[[1-(6-methyl-1,3-benzothiazol-2-yl)-2-pyrrolyl]methyl]-4-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 1-[[1-(6-methyl-1,3-benzothiazol-2-yl)pyrrol-2-yl]methyl]piperidin-1-ium-4-carboxylate Traditional Name: 1-[[1-(6-methyl-1,3-benzothiazol-2-yl)pyrrol-2-yl]methyl]piperidin-1-ium-4-carboxylic acid ethyl ester Formula: C21H26N3O2S+ MolecularWeight: 384.51504

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CC[NH+](CC1)CC2=CC=CN2C3=NC4=C(S3)C=C(C=C4)C

Isomeric SMILES

CCOC(=O)C1CC[NH+](CC1)CC2=CC=CN2C3=NC4=C(S3)C=C(C=C4)C

InChI

InChI=1S/C21H25N3O2S/c1-3-26-20(25)16-8-11-23(12-9-16)14-17-5-4-10-24(17)21-22-18-7-6-15(2)13-19(18)27-21/h4-7,10,13,16H,3,8-9,11-12,14H2,1-2H3/p+1