[5-(3-phenylpropoxy)oxolan-3-yl]methyl 2-azanyl-1-methyl-pyridin-1-ium-3-carboxylate

Systemtic Name: [5-(3-phenylpropoxy)oxolan-3-yl]methyl 2-azanyl-1-methyl-pyridin-1-ium-3-carboxylate Openeye Name: [5-(3-phenylpropoxy)tetrahydrofuran-3-yl]methyl 2-amino-1-methyl-pyridin-1-ium-3-carboxylate CAS Name: 2-amino-1-methyl-3-pyridin-1-iumcarboxylic acid [5-(3-phenylpropoxy)-3-oxolanyl]methyl ester IUPAC Name: [5-(3-phenylpropoxy)oxolan-3-yl]methyl 2-amino-1-methylpyridin-1-ium-3-carboxylate Traditional Name: 2-amino-1-methyl-pyridin-1-ium-3-carboxylic acid [5-(3-phenylpropoxy)tetrahydrofuran-3-yl]methyl ester Formula: C21H27N2O4+ MolecularWeight: 371.45008

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=CC=CC(=C1N)C(=O)OCC2CC(OC2)OCCCC3=CC=CC=C3

Isomeric SMILES

C[N+]1=CC=CC(=C1N)C(=O)OCC2CC(OC2)OCCCC3=CC=CC=C3

InChI

InChI=1S/C21H26N2O4/c1-23-11-5-10-18(20(23)22)21(24)27-15-17-13-19(26-14-17)25-12-6-9-16-7-3-2-4-8-16/h2-5,7-8,10-11,17,19,22H,6,9,12-15H2,1H3/p+1