2-(4-methyl-1,4-diazepan-4-ium-1-yl)pyridine-4-carboxylic acid

Systemtic Name: 2-(4-methyl-1,4-diazepan-4-ium-1-yl)pyridine-4-carboxylic acid Openeye Name: 2-(4-methyl-1,4-diazepan-4-ium-1-yl)pyridine-4-carboxylic acid CAS Name: 2-(4-methyl-1,4-diazepan-4-ium-1-yl)-4-pyridinecarboxylic acid IUPAC Name: 2-(4-methyl-1,4-diazepan-4-ium-1-yl)pyridine-4-carboxylic acid Traditional Name: 2-(4-methyl-1,4-diazepan-4-ium-1-yl)isonicotinic acid Formula: C12H18N3O2+ MolecularWeight: 236.29022

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCCN(CC1)C2=NC=CC(=C2)C(=O)O

Isomeric SMILES

C[NH+]1CCCN(CC1)C2=NC=CC(=C2)C(=O)O

InChI

InChI=1S/C12H17N3O2/c1-14-5-2-6-15(8-7-14)11-9-10(12(16)17)3-4-13-11/h3-4,9H,2,5-8H2,1H3,(H,16,17)/p+1