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

Systemtic Name: N-[6-azanyl-2,4-bis(oxidanylidene)-1-(phenylmethyl)pyrimidin-5-yl]-2-(azepan-1-ium-1-yl)-N-ethyl-ethanamide Openeye Name: N-(6-amino-1-benzyl-2,4-dioxo-pyrimidin-5-yl)-2-(azepan-1-ium-1-yl)-N-ethyl-acetamide CAS Name: N-[6-amino-2,4-dioxo-1-(phenylmethyl)-5-pyrimidinyl]-2-(1-azepan-1-iumyl)-N-ethylacetamide IUPAC Name: N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(azepan-1-ium-1-yl)-N-ethylacetamide Traditional Name: N-(6-amino-1-benzyl-2,4-diketo-pyrimidin-5-yl)-2-(azepan-1-ium-1-yl)-N-ethyl-acetamide Formula: C21H30N5O3+ MolecularWeight: 400.4946

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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+]3CCCCCC3

Isomeric SMILES

CCN(C1=C(N(C(=O)NC1=O)CC2=CC=CC=C2)N)C(=O)C[NH+]3CCCCCC3

InChI

InChI=1S/C21H29N5O3/c1-2-25(17(27)15-24-12-8-3-4-9-13-24)18-19(22)26(21(29)23-20(18)28)14-16-10-6-5-7-11-16/h5-7,10-11H,2-4,8-9,12-15,22H2,1H3,(H,23,28,29)/p+1