6-(4-methyl-1,4-diazepan-4-ium-1-yl)pyridine-3-carboxylic acid

Systemtic Name: 6-(4-methyl-1,4-diazepan-4-ium-1-yl)pyridine-3-carboxylic acid Openeye Name: 6-(4-methyl-1,4-diazepan-4-ium-1-yl)pyridine-3-carboxylic acid CAS Name: 6-(4-methyl-1,4-diazepan-4-ium-1-yl)-3-pyridinecarboxylic acid IUPAC Name: 6-(4-methyl-1,4-diazepan-4-ium-1-yl)pyridine-3-carboxylic acid Traditional Name: 6-(4-methyl-1,4-diazepan-4-ium-1-yl)nicotinic acid Formula: C12H18N3O2+ MolecularWeight: 236.29022

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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