4-(3,6-dimethyl-1H-pyrazin-2-ylidene)-2-[[(3S)-3-oxidanylpiperidin-1-ium-1-yl]methyl]cyclohexa-2,5-dien-1-one

Systemtic Name: 4-(3,6-dimethyl-1H-pyrazin-2-ylidene)-2-[[(3S)-3-oxidanylpiperidin-1-ium-1-yl]methyl]cyclohexa-2,5-dien-1-one Openeye Name: 4-(3,6-dimethyl-1H-pyrazin-2-ylidene)-2-[[(3S)-3-hydroxypiperidin-1-ium-1-yl]methyl]cyclohexa-2,5-dien-1-one CAS Name: 4-(3,6-dimethyl-1H-pyrazin-2-ylidene)-2-[[(3S)-3-hydroxy-1-piperidin-1-iumyl]methyl]-1-cyclohexa-2,5-dienone IUPAC Name: 4-(3,6-dimethyl-1H-pyrazin-2-ylidene)-2-[[(3S)-3-hydroxypiperidin-1-ium-1-yl]methyl]cyclohexa-2,5-dien-1-one Traditional Name: 4-(3,6-dimethyl-1H-pyrazin-2-ylidene)-2-[[(3S)-3-hydroxypiperidin-1-ium-1-yl]methyl]cyclohexa-2,5-dien-1-one Formula: C18H24N3O2+ MolecularWeight: 314.40206

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CN=C(C(=C2C=CC(=O)C(=C2)C[NH+]3CCCC(C3)O)N1)C

Isomeric SMILES

CC1=CN=C(C(=C2C=CC(=O)C(=C2)C[NH+]3CCC[C@@H](C3)O)N1)C

InChI

InChI=1S/C18H23N3O2/c1-12-9-19-13(2)18(20-12)14-5-6-17(23)15(8-14)10-21-7-3-4-16(22)11-21/h5-6,8-9,16,20,22H,3-4,7,10-11H2,1-2H3/p+1/t16-/m0/s1