N-[6-azanyl-2,4-bis(oxidanylidene)-1-(phenylmethyl)pyrimidin-5-yl]-2-(azocan-1-ium-1-yl)-N-ethyl-ethanamide

Systemtic Name: N-[6-azanyl-2,4-bis(oxidanylidene)-1-(phenylmethyl)pyrimidin-5-yl]-2-(azocan-1-ium-1-yl)-N-ethyl-ethanamide Openeye Name: N-(6-amino-1-benzyl-2,4-dioxo-pyrimidin-5-yl)-2-(azocan-1-ium-1-yl)-N-ethyl-acetamide CAS Name: N-[6-amino-2,4-dioxo-1-(phenylmethyl)-5-pyrimidinyl]-2-(1-azocan-1-iumyl)-N-ethylacetamide IUPAC Name: N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(azocan-1-ium-1-yl)-N-ethylacetamide Traditional Name: N-(6-amino-1-benzyl-2,4-diketo-pyrimidin-5-yl)-2-(azocan-1-ium-1-yl)-N-ethyl-acetamide Formula: C22H32N5O3+ MolecularWeight: 414.52118

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Descriptors Computed from Structure

Canonical SMILES:

CCN(C1=C(N(C(=O)NC1=O)CC2=CC=CC=C2)N)C(=O)C[NH+]3CCCCCCC3

Isomeric SMILES

CCN(C1=C(N(C(=O)NC1=O)CC2=CC=CC=C2)N)C(=O)C[NH+]3CCCCCCC3

InChI

InChI=1S/C22H31N5O3/c1-2-26(18(28)16-25-13-9-4-3-5-10-14-25)19-20(23)27(22(30)24-21(19)29)15-17-11-7-6-8-12-17/h6-8,11-12H,2-5,9-10,13-16,23H2,1H3,(H,24,29,30)/p+1