N-(1,3-benzodioxol-5-yl)-1-[[3-butyl-7-ethyl-2,6-bis(oxidanylidene)purin-8-yl]methyl]piperidin-1-ium-4-carboxamide

Systemtic Name: N-(1,3-benzodioxol-5-yl)-1-[[3-butyl-7-ethyl-2,6-bis(oxidanylidene)purin-8-yl]methyl]piperidin-1-ium-4-carboxamide Openeye Name: N-(1,3-benzodioxol-5-yl)-1-[(3-butyl-7-ethyl-2,6-dioxo-purin-8-yl)methyl]piperidin-1-ium-4-carboxamide CAS Name: N-(1,3-benzodioxol-5-yl)-1-[(3-butyl-7-ethyl-2,6-dioxo-8-purinyl)methyl]-4-piperidin-1-iumcarboxamide IUPAC Name: N-(1,3-benzodioxol-5-yl)-1-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl]piperidin-1-ium-4-carboxamide Traditional Name: N-(1,3-benzodioxol-5-yl)-1-[(3-butyl-7-ethyl-2,6-diketo-purin-8-yl)methyl]piperidin-1-ium-4-carboxamide Formula: C25H33N6O5+ MolecularWeight: 497.56672

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)C[NH+]3CCC(CC3)C(=O)NC4=CC5=C(C=C4)OCO5)CC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)C[NH+]3CCC(CC3)C(=O)NC4=CC5=C(C=C4)OCO5)CC

InChI

InChI=1S/C25H32N6O5/c1-3-5-10-31-22-21(24(33)28-25(31)34)30(4-2)20(27-22)14-29-11-8-16(9-12-29)23(32)26-17-6-7-18-19(13-17)36-15-35-18/h6-7,13,16H,3-5,8-12,14-15H2,1-2H3,(H,26,32)(H,28,33,34)/p+1