(2E)-3-(dimethylamino)-1-(naphthalen-1-yl)prop-2-en-1-one; sulfuric acid

• ChemBase ID: 123436
• Molecular Formular: C15H17NO5S
• Molecular Mass: 323.36418
• Monoisotopic Mass: 323.08274365
• SMILES: S(=O)(=O)(O)O.C(=C\N(C)C)/C(=O)c1c2c(ccc1)cccc2
• Canonical SMILES: OS(=O)(=O)O.CN(/C=C/C(=O)c1cccc2c1cccc2)C
• InChI: InChI=1S/C15H15NO.H2O4S/c1-16(2)11-10-15(17)14-9-5-7-12-6-3-4-8-13(12)14;1-5(2,3)4/h3-11H,1-2H3;(H2,1,2,3,4)/b11-10+
• InChIKey: RPFABMPEBDXXHU-ASTDGNLGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(dimethylamino)-1-(naphthalen-1-yl)prop-2-en-1-one; sulfuric acid
• IUPAC Traditional name: (2E)-3-(dimethylamino)-1-(naphthalen-1-yl)prop-2-en-1-one; sulfuric acid
• Synonyms: (E)-3-(dimethylamino)-1-(naphthalen-1-yl)prop-2-en-1-one sulfate

Database IDs

• PubChem SID: 162217789
• PubChem CID: 51051883

CALCULATED PROPERTIES

• Acid pKa: 17.189781
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1657753
• LogD (pH = 7.4): 2.843338
• Log P: 2.864698
• Molar Refractivity: 71.2632 cm^3
• Polarizability: 28.085835 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: H2SO4