(NE)-N-methyl-N-[(2E,4E)-5-[methyl(phenyl)amino]penta-2,4-dien-1-ylidene]anilinium chloride

• ChemBase ID: 104345
• Molecular Formular: C19H21ClN2
• Molecular Mass: 312.83644
• Monoisotopic Mass: 312.13932636
• SMILES: [Cl-].CN(/C=C/C=C/C=[N+](\C)/c1ccccc1)c1ccccc1
• Canonical SMILES: CN(c1ccccc1)/C=C/C=C/C=[N+](/c1ccccc1)\C.[Cl-]
• InChI: InChI=1S/C19H21N2.ClH/c1-20(18-12-6-3-7-13-18)16-10-5-11-17-21(2)19-14-8-4-9-15-19;/h3-17H,1-2H3;1H/q+1;/p-1
• InChIKey: FPYATAHHYUQBFA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (NE)-N-methyl-N-[(2E,4E)-5-[methyl(phenyl)amino]penta-2,4-dien-1-ylidene]anilinium chloride; N-methyl-N-{5-[methyl(phenyl)amino]penta-2,4-dien-1-ylidene}anilinium chloride
• IUPAC Traditional name: (NE)-N-methyl-N-[(2E,4E)-5-[methyl(phenyl)amino]penta-2,4-dien-1-ylidene]anilinium chloride; N-methyl-N-{5-[methyl(phenyl)amino]penta-2,4-dien-1-ylidene}anilinium chloride
• Synonyms: Methyl-[5-(N-methyl-N-phenylamino)-2,4-pentadienylidene]phenylammonium chloride; METHYL-(5-[N-METHYL-N-PHENYLAMINO]-2,4-PENTADIENYLIDENE)-PHENYL-AMMONIUM CHLORIDE; 甲基-[5-(N-甲基-N-苯氨基)-2,4-亚戊二烯基]苯基氯化铵

Database IDs

• CAS Number: 13984-07-1
• EC Number: 237-774-6
• MDL Number: MFCD00011797
• PubChem SID: 162092762; 24896750
• PubChem CID: 6433590

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0827185
• LogD (pH = 7.4): 1.0832089
• Log P: 1.0832151
• Molar Refractivity: 103.7306 cm^3
• Polarizability: 34.547604 Å^3
• Polar Surface Area: 6.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117-121 °C(lit.)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: BZ1500000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: Dye Content ~90%
• Compostion: Dye content, ~90%; Dye content, 90%
• Linear Formula: C19H21N2Cl

DETAILS

MP Biomedicals - 02155601

Dye content: ~ 90%

Sigma Aldrich - 247391

Application
Tricarbocyanine laser dye intermediate