3-[3-butyl-2,6-bis(oxidanylidene)-7-pentyl-purin-8-yl]-N-(1-methylpiperidin-1-ium-4-yl)propanamide

Systemtic Name: 3-[3-butyl-2,6-bis(oxidanylidene)-7-pentyl-purin-8-yl]-N-(1-methylpiperidin-1-ium-4-yl)propanamide Openeye Name: 3-(3-butyl-2,6-dioxo-7-pentyl-purin-8-yl)-N-(1-methylpiperidin-1-ium-4-yl)propanamide CAS Name: 3-(3-butyl-2,6-dioxo-7-pentyl-8-purinyl)-N-(1-methyl-4-piperidin-1-iumyl)propanamide IUPAC Name: 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(1-methylpiperidin-1-ium-4-yl)propanamide Traditional Name: 3-(7-amyl-3-butyl-2,6-diketo-purin-8-yl)-N-(1-methylpiperidin-1-ium-4-yl)propionamide Formula: C23H39N6O3+ MolecularWeight: 447.59416

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCN1C(=NC2=C1C(=O)NC(=O)N2CCCC)CCC(=O)NC3CC[NH+](CC3)C

Isomeric SMILES

CCCCCN1C(=NC2=C1C(=O)NC(=O)N2CCCC)CCC(=O)NC3CC[NH+](CC3)C

InChI

InChI=1S/C23H38N6O3/c1-4-6-8-14-28-18(9-10-19(30)24-17-11-15-27(3)16-12-17)25-21-20(28)22(31)26-23(32)29(21)13-7-5-2/h17H,4-16H2,1-3H3,(H,24,30)(H,26,31,32)/p+1