4-methyl-2-[[6-methyl-2-(phenylmethyl)pyrimidin-3-ium-4-yl]amino]pentanoate

Systemtic Name: 4-methyl-2-[[6-methyl-2-(phenylmethyl)pyrimidin-3-ium-4-yl]amino]pentanoate Openeye Name: 2-[(2-benzyl-6-methyl-pyrimidin-3-ium-4-yl)amino]-4-methyl-pentanoate CAS Name: 4-methyl-2-[[6-methyl-2-(phenylmethyl)-4-pyrimidin-3-iumyl]amino]pentanoate IUPAC Name: 2-[(2-benzyl-6-methylpyrimidin-3-ium-4-yl)amino]-4-methylpentanoate Traditional Name: 2-[(2-benzyl-6-methyl-pyrimidin-3-ium-4-yl)amino]-4-methyl-valerate Formula: C18H23N3O2 MolecularWeight: 313.39412

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=[NH+]C(=N1)CC2=CC=CC=C2)NC(CC(C)C)C(=O)[O-]

Isomeric SMILES

CC1=CC(=[NH+]C(=N1)CC2=CC=CC=C2)NC(CC(C)C)C(=O)[O-]

InChI

InChI=1S/C18H23N3O2/c1-12(2)9-15(18(22)23)20-16-10-13(3)19-17(21-16)11-14-7-5-4-6-8-14/h4-8,10,12,15H,9,11H2,1-3H3,(H,22,23)(H,19,20,21)