2-(azepan-1-ium-1-ylmethyl)-4-(1H-pyrimidin-2-ylidene)cyclohexa-2,5-dien-1-one

Systemtic Name: 2-(azepan-1-ium-1-ylmethyl)-4-(1H-pyrimidin-2-ylidene)cyclohexa-2,5-dien-1-one Openeye Name: 2-(azepan-1-ium-1-ylmethyl)-4-(1H-pyrimidin-2-ylidene)cyclohexa-2,5-dien-1-one CAS Name: 2-(1-azepan-1-iumylmethyl)-4-(1H-pyrimidin-2-ylidene)-1-cyclohexa-2,5-dienone IUPAC Name: 2-(azepan-1-ium-1-ylmethyl)-4-(1H-pyrimidin-2-ylidene)cyclohexa-2,5-dien-1-one Traditional Name: 2-(azepan-1-ium-1-ylmethyl)-4-(1H-pyrimidin-2-ylidene)cyclohexa-2,5-dien-1-one Formula: C17H22N3O+ MolecularWeight: 284.37608

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC[NH+](CC1)CC2=CC(=C3NC=CC=N3)C=CC2=O

Isomeric SMILES

C1CCC[NH+](CC1)CC2=CC(=C3NC=CC=N3)C=CC2=O

InChI

InChI=1S/C17H21N3O/c21-16-7-6-14(17-18-8-5-9-19-17)12-15(16)13-20-10-3-1-2-4-11-20/h5-9,12,18H,1-4,10-11,13H2/p+1