2-(azepan-1-yl)-7-(phenylmethyl)-3,9-dihydropurin-7-ium-6-one

Systemtic Name: 2-(azepan-1-yl)-7-(phenylmethyl)-3,9-dihydropurin-7-ium-6-one Openeye Name: 2-(azepan-1-yl)-7-benzyl-3,9-dihydropurin-7-ium-6-one CAS Name: 2-(1-azepanyl)-7-(phenylmethyl)-3,9-dihydropurin-7-ium-6-one IUPAC Name: 2-(azepan-1-yl)-7-benzyl-3,9-dihydropurin-7-ium-6-one Traditional Name: 2-(azepan-1-yl)-7-benzyl-3,9-dihydropurin-7-ium-6-one Formula: C18H22N5O+ MolecularWeight: 324.40018

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C2=NC(=O)C3=C(N2)NC=[N+]3CC4=CC=CC=C4

Isomeric SMILES

C1CCCN(CC1)C2=NC(=O)C3=C(N2)NC=[N+]3CC4=CC=CC=C4

InChI

InChI=1S/C18H21N5O/c24-17-15-16(19-13-23(15)12-14-8-4-3-5-9-14)20-18(21-17)22-10-6-1-2-7-11-22/h3-5,8-9,13H,1-2,6-7,10-12H2,(H,20,21,24)/p+1