2-(azocan-1-ium-1-ylmethyl)-1H-[1]benzofuro[3,2-d]pyrimidin-4-one

Systemtic Name: 2-(azocan-1-ium-1-ylmethyl)-1H-[1]benzofuro[3,2-d]pyrimidin-4-one Openeye Name: 2-(azocan-1-ium-1-ylmethyl)-1H-benzofuro[3,2-d]pyrimidin-4-one CAS Name: 2-(1-azocan-1-iumylmethyl)-1H-benzofuro[3,2-d]pyrimidin-4-one IUPAC Name: 2-(azocan-1-ium-1-ylmethyl)-1H-[1]benzofuro[3,2-d]pyrimidin-4-one Traditional Name: 2-(azocan-1-ium-1-ylmethyl)-1H-benzofuro[3,2-d]pyrimidin-4-one Formula: C18H22N3O2+ MolecularWeight: 312.38618

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC[NH+](CCC1)CC2=NC(=O)C3=C(N2)C4=CC=CC=C4O3

Isomeric SMILES

C1CCC[NH+](CCC1)CC2=NC(=O)C3=C(N2)C4=CC=CC=C4O3

InChI

InChI=1S/C18H21N3O2/c22-18-17-16(13-8-4-5-9-14(13)23-17)19-15(20-18)12-21-10-6-2-1-3-7-11-21/h4-5,8-9H,1-3,6-7,10-12H2,(H,19,20,22)/p+1