ethyl 5-[(4-aminocarbonyl-4-piperidin-1-ium-1-yl-piperidin-1-ium-1-yl)methyl]-1-(2-methylphenyl)pyrazole-4-carboxylate

Systemtic Name: ethyl 5-[(4-aminocarbonyl-4-piperidin-1-ium-1-yl-piperidin-1-ium-1-yl)methyl]-1-(2-methylphenyl)pyrazole-4-carboxylate Openeye Name: ethyl 5-[(4-carbamoyl-4-piperidin-1-ium-1-yl-piperidin-1-ium-1-yl)methyl]-1-(o-tolyl)pyrazole-4-carboxylate CAS Name: 5-[[4-carbamoyl-4-(1-piperidin-1-iumyl)-1-piperidin-1-iumyl]methyl]-1-(2-methylphenyl)-4-pyrazolecarboxylic acid ethyl ester IUPAC Name: ethyl 5-[(4-carbamoyl-4-piperidin-1-ium-1-ylpiperidin-1-ium-1-yl)methyl]-1-(2-methylphenyl)pyrazole-4-carboxylate Traditional Name: 5-[(4-carbamoyl-4-piperidin-1-ium-1-yl-piperidin-1-ium-1-yl)methyl]-1-(o-tolyl)pyrazole-4-carboxylic acid ethyl ester Formula: C25H37N5O3+2 MolecularWeight: 455.59298

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(N(N=C1)C2=CC=CC=C2C)C[NH+]3CCC(CC3)(C(=O)N)[NH+]4CCCCC4

Isomeric SMILES

CCOC(=O)C1=C(N(N=C1)C2=CC=CC=C2C)C[NH+]3CCC(CC3)(C(=O)N)[NH+]4CCCCC4

InChI

InChI=1S/C25H35N5O3/c1-3-33-23(31)20-17-27-30(21-10-6-5-9-19(21)2)22(20)18-28-15-11-25(12-16-28,24(26)32)29-13-7-4-8-14-29/h5-6,9-10,17H,3-4,7-8,11-16,18H2,1-2H3,(H2,26,32)/p+2