N,N,N-trimethyl-4-[(1E)-3-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]-3-oxoprop-1-en-1-yl]anilinium chloride

• ChemBase ID: 133117
• Molecular Formular: C22H22ClNO4
• Molecular Mass: 399.86738
• Monoisotopic Mass: 399.12373587
• SMILES: Cc1cc(=O)oc2c1ccc(c2)OC(=O)/C=C/c1ccc(cc1)[N+](C)(C)C.[Cl-]
• Canonical SMILES: O=C(Oc1ccc2c(c1)oc(=O)cc2C)/C=C/c1ccc(cc1)[N+](C)(C)C.[Cl-]
• InChI: InChI=1S/C22H22NO4.ClH/c1-15-13-22(25)27-20-14-18(10-11-19(15)20)26-21(24)12-7-16-5-8-17(9-6-16)23(2,3)4;/h5-14H,1-4H3;1H/q+1;/p-1/b12-7+
• InChIKey: XCHUIXZPWRRVAH-RRAJOLSVSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N,N-trimethyl-4-[(1E)-3-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]-3-oxoprop-1-en-1-yl]anilinium chloride
• IUPAC Traditional name: N,N,N-trimethyl-4-[(1E)-3-[(4-methyl-2-oxochromen-7-yl)oxy]-3-oxoprop-1-en-1-yl]anilinium chloride
• Synonyms: MUTMAC; 4-Methylumbelliferyl p-trimethylammoniocinnamate chloride

Database IDs

• CAS Number: 34197-47-2
• MDL Number: MFCD00063503
• PubChem SID: 162227394; 24896925
• PubChem CID: 6443781

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.3424847
• LogD (pH = 7.4): 0.3424847
• Log P: 0.3424847
• Molar Refractivity: 117.0005 cm^3
• Polarizability: 40.18718 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: light green powder

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

DETAILS

Sigma Aldrich - M4507

Substrates
Fluorometric substrate for α-chymotrypsin.