(E)-3-[4-(1,3-dibutyl-1-oxidanidyl-6-oxidanylidene-2,7-dihydropurin-1-ium-8-yl)phenyl]prop-2-enoic acid

Systemtic Name: (E)-3-[4-(1,3-dibutyl-1-oxidanidyl-6-oxidanylidene-2,7-dihydropurin-1-ium-8-yl)phenyl]prop-2-enoic acid Openeye Name: (E)-3-[4-(1,3-dibutyl-1-oxido-6-oxo-2,7-dihydropurin-1-ium-8-yl)phenyl]prop-2-enoic acid CAS Name: (E)-3-[4-(1,3-dibutyl-1-oxido-6-oxo-2,7-dihydropurin-1-ium-8-yl)phenyl]-2-propenoic acid IUPAC Name: (E)-3-[4-(1,3-dibutyl-1-oxido-6-oxo-2,7-dihydropurin-1-ium-8-yl)phenyl]prop-2-enoic acid Traditional Name: (E)-3-[4-(1,3-dibutyl-6-keto-1-oxido-2,7-dihydropurin-1-ium-8-yl)phenyl]acrylic acid Formula: C22H28N4O4 MolecularWeight: 412.48212

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C[N+](C(=O)C2=C1N=C(N2)C3=CC=C(C=C3)C=CC(=O)O)(CCCC)[O-]

Isomeric SMILES

CCCCN1C[N+](C(=O)C2=C1N=C(N2)C3=CC=C(C=C3)/C=C/C(=O)O)(CCCC)[O-]

InChI

InChI=1S/C22H28N4O4/c1-3-5-13-25-15-26(30,14-6-4-2)22(29)19-21(25)24-20(23-19)17-10-7-16(8-11-17)9-12-18(27)28/h7-12H,3-6,13-15H2,1-2H3,(H,23,24)(H,27,28)/b12-9+