[3-methyl-2,6-bis(oxidanylidene)-7-[(E)-3-phenylprop-2-enyl]purin-8-yl]methyl-dipropyl-azanium

Systemtic Name: [3-methyl-2,6-bis(oxidanylidene)-7-[(E)-3-phenylprop-2-enyl]purin-8-yl]methyl-dipropyl-azanium Openeye Name: [7-[(E)-cinnamyl]-3-methyl-2,6-dioxo-purin-8-yl]methyl-dipropyl-ammonium CAS Name: [3-methyl-2,6-dioxo-7-[(E)-3-phenylprop-2-enyl]-8-purinyl]methyl-dipropylammonium IUPAC Name: [3-methyl-2,6-dioxo-7-[(E)-3-phenylprop-2-enyl]purin-8-yl]methyl-dipropylazanium Traditional Name: [7-[(E)-cinnamyl]-2,6-diketo-3-methyl-purin-8-yl]methyl-dipropyl-ammonium Formula: C22H30N5O2+ MolecularWeight: 396.5059

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Descriptors Computed from Structure

Canonical SMILES:

CCC[NH+](CCC)CC1=NC2=C(N1CC=CC3=CC=CC=C3)C(=O)NC(=O)N2C

Isomeric SMILES

CCC[NH+](CCC)CC1=NC2=C(N1C/C=C/C3=CC=CC=C3)C(=O)NC(=O)N2C

InChI

InChI=1S/C22H29N5O2/c1-4-13-26(14-5-2)16-18-23-20-19(21(28)24-22(29)25(20)3)27(18)15-9-12-17-10-7-6-8-11-17/h6-12H,4-5,13-16H2,1-3H3,(H,24,28,29)/p+1/b12-9+