methyl 4-[[(3S)-3-(2-hydroxyethyl)-4-(1-propan-2-ylpiperidin-1-ium-4-yl)piperazin-1-ium-1-yl]methyl]benzoate

Systemtic Name: methyl 4-[[(3S)-3-(2-hydroxyethyl)-4-(1-propan-2-ylpiperidin-1-ium-4-yl)piperazin-1-ium-1-yl]methyl]benzoate Openeye Name: methyl 4-[[(3S)-3-(2-hydroxyethyl)-4-(1-isopropylpiperidin-1-ium-4-yl)piperazin-1-ium-1-yl]methyl]benzoate CAS Name: 4-[[(3S)-3-(2-hydroxyethyl)-4-(1-propan-2-yl-4-piperidin-1-iumyl)-1-piperazin-1-iumyl]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[(3S)-3-(2-hydroxyethyl)-4-(1-propan-2-ylpiperidin-1-ium-4-yl)piperazin-1-ium-1-yl]methyl]benzoate Traditional Name: 4-[[(3S)-3-(2-hydroxyethyl)-4-(1-isopropylpiperidin-1-ium-4-yl)piperazin-1-ium-1-yl]methyl]benzoic acid methyl ester Formula: C23H39N3O3+2 MolecularWeight: 405.57406

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)[NH+]1CCC(CC1)N2CC[NH+](CC2CCO)CC3=CC=C(C=C3)C(=O)OC

Isomeric SMILES

CC(C)[NH+]1CCC(CC1)N2CC[NH+](C[C@@H]2CCO)CC3=CC=C(C=C3)C(=O)OC

InChI

InChI=1S/C23H37N3O3/c1-18(2)25-11-8-21(9-12-25)26-14-13-24(17-22(26)10-15-27)16-19-4-6-20(7-5-19)23(28)29-3/h4-7,18,21-22,27H,8-17H2,1-3H3/p+2/t22-/m0/s1