6-{[(2-{[(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino}ethyl)amino]methylidene}cyclohexa-2,4-dien-1-one cobalt

• ChemBase ID: 129362
• Molecular Formular: C16H16CoN2O2
• Molecular Mass: 327.24364
• Monoisotopic Mass: 327.05437276
• SMILES: C1=C/C(=C\NCCN/C=C\2/C=CC=CC2=O)/C(=O)C=C1.[Co]
• Canonical SMILES: O=C1C=CC=C/C/1=C\NCCN/C=C\1/C=CC=CC1=O.[Co]
• InChI: InChI=1S/C16H16N2O2.Co/c19-15-7-3-1-5-13(15)11-17-9-10-18-12-14-6-2-4-8-16(14)20;/h1-8,11-12,17-18H,9-10H2
• InChIKey: FIONSUNUNBIGCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[(2-{[(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino}ethyl)amino]methylidene}cyclohexa-2,4-dien-1-one cobalt
• IUPAC Traditional name: 6-{[(2-{[(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino}ethyl)amino]methylidene}cyclohexa-2,4-dien-1-one cobalt
• Synonyms: N,N′-Bis(salicylidene)ethylenediaminocobalt(II); Salcomine

Database IDs

• CAS Number: 14167-18-1
• PubChem SID: 162223656
• PubChem CID: 11012797; 57448789
• Wikipedia Title: Salcomine

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3132669
• LogD (pH = 7.4): 1.3882126
• Log P: 1.3892566
• Molar Refractivity: 84.521 cm^3
• Polarizability: 29.709593 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Risk Statements: R36/37/38
• Safety Statements: S26 S36