ethyl 4-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]ethanoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate

Systemtic Name: ethyl 4-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]ethanoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate Openeye Name: ethyl 4-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate CAS Name: 4-[2-[4-(1,3-benzothiazol-2-yl)-1-piperidin-1-iumyl]-1-oxoethyl]-2,5-dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester IUPAC Name: ethyl 4-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate Traditional Name: 4-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester Formula: C23H28N3O3S+ MolecularWeight: 426.55172

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(NC(=C1C(=O)C[NH+]2CCC(CC2)C3=NC4=CC=CC=C4S3)C)C

Isomeric SMILES

CCOC(=O)C1=C(NC(=C1C(=O)C[NH+]2CCC(CC2)C3=NC4=CC=CC=C4S3)C)C

InChI

InChI=1S/C23H27N3O3S/c1-4-29-23(28)21-15(3)24-14(2)20(21)18(27)13-26-11-9-16(10-12-26)22-25-17-7-5-6-8-19(17)30-22/h5-8,16,24H,4,9-13H2,1-3H3/p+1