[3-butyl-7-methyl-2,6-bis(oxidanylidene)purin-8-yl]methyl-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium

Systemtic Name: [3-butyl-7-methyl-2,6-bis(oxidanylidene)purin-8-yl]methyl-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium Openeye Name: (4-allyloxyphenyl)methyl-[(3-butyl-7-methyl-2,6-dioxo-purin-8-yl)methyl]-methyl-ammonium CAS Name: (3-butyl-7-methyl-2,6-dioxo-8-purinyl)methyl-methyl-[(4-prop-2-enoxyphenyl)methyl]ammonium IUPAC Name: (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl-methyl-[(4-prop-2-enoxyphenyl)methyl]azanium Traditional Name: (4-allyloxybenzyl)-[(3-butyl-2,6-diketo-7-methyl-purin-8-yl)methyl]-methyl-ammonium Formula: C22H30N5O3+ MolecularWeight: 412.5053

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)C[NH+](C)CC3=CC=C(C=C3)OCC=C)C

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)C[NH+](C)CC3=CC=C(C=C3)OCC=C)C

InChI

InChI=1S/C22H29N5O3/c1-5-7-12-27-20-19(21(28)24-22(27)29)26(4)18(23-20)15-25(3)14-16-8-10-17(11-9-16)30-13-6-2/h6,8-11H,2,5,7,12-15H2,1,3-4H3,(H,24,28,29)/p+1