2-[1-[4-(4-ethanoyl-3-oxidanyl-2-propyl-phenoxy)butyl]-1,2,3,4-tetrazol-1-ium-1-yl]pentanoic acid

Systemtic Name: 2-[1-[4-(4-ethanoyl-3-oxidanyl-2-propyl-phenoxy)butyl]-1,2,3,4-tetrazol-1-ium-1-yl]pentanoic acid Openeye Name: 2-[1-[4-(4-acetyl-3-hydroxy-2-propyl-phenoxy)butyl]tetrazol-1-ium-1-yl]pentanoic acid CAS Name: 2-[1-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butyl]-1-tetrazol-1-iumyl]pentanoic acid IUPAC Name: 2-[1-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butyl]tetrazol-1-ium-1-yl]pentanoic acid Traditional Name: 2-[1-[4-(4-acetyl-3-hydroxy-2-propyl-phenoxy)butyl]tetrazol-1-ium-1-yl]valeric acid Formula: C21H31N4O5+ MolecularWeight: 419.49464

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=C(C=CC(=C1O)C(=O)C)OCCCC[N+]2(C=NN=N2)C(CCC)C(=O)O

Isomeric SMILES

CCCC1=C(C=CC(=C1O)C(=O)C)OCCCC[N+]2(C=NN=N2)C(CCC)C(=O)O

InChI

InChI=1S/C21H30N4O5/c1-4-8-17-19(11-10-16(15(3)26)20(17)27)30-13-7-6-12-25(14-22-23-24-25)18(9-5-2)21(28)29/h10-11,14,18H,4-9,12-13H2,1-3H3,(H-,26,27,28,29)/p+1