1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-1-ium-1-carboxylic acid

Systemtic Name: 1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-1-ium-1-carboxylic acid Openeye Name: 1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-1-ium-1-carboxylic acid CAS Name: 1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-1-pyrrol-1-iumcarboxylic acid IUPAC Name: 1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-1-ium-1-carboxylic acid Traditional Name: 1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-1-ium-1-carboxylic acid Formula: C22H29N4O2+ MolecularWeight: 381.49126

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=NN(C(=N1)CCCC)CC2=CC=C(C=C2)[N+]3(C=CC=C3)C(=O)O

Isomeric SMILES

CCCCC1=NN(C(=N1)CCCC)CC2=CC=C(C=C2)[N+]3(C=CC=C3)C(=O)O

InChI

InChI=1S/C22H28N4O2/c1-3-5-9-20-23-21(10-6-4-2)25(24-20)17-18-11-13-19(14-12-18)26(22(27)28)15-7-8-16-26/h7-8,11-16H,3-6,9-10,17H2,1-2H3/p+1