8-(dimethylamino)-7-methyl-12H-10-oxa-5-azatetraphen-12-iminium chloride

• ChemBase ID: 126740
• Molecular Formular: C19H18ClN3O
• Molecular Mass: 339.81872
• Monoisotopic Mass: 339.11383989
• SMILES: [Cl-].n1c2c(oc3c1c1ccccc1c(=[NH2+])c3)cc(c(c2)C)N(C)C
• Canonical SMILES: CN(c1cc2oc3cc(=[NH2+])c4c(c3nc2cc1C)cccc4)C.[Cl-]
• InChI: InChI=1S/C19H17N3O.ClH/c1-11-8-15-17(10-16(11)22(2)3)23-18-9-14(20)12-6-4-5-7-13(12)19(18)21-15;/h4-10,20H,1-3H3;1H
• InChIKey: ZHAFUINZIZIXFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(dimethylamino)-7-methyl-12H-10-oxa-5-azatetraphen-12-iminium chloride
• IUPAC Traditional name: 8-(dimethylamino)-7-methyl-10-oxa-5-azatetraphen-12-iminium chloride
• Synonyms: 9-(Dimethylamino)-5-imino-10-methyl-5H-benzo(a)phenoxazine hydrochloride;Cresole Violet; Cresyl violet

Database IDs

• PubChem SID: 162221068
• PubChem CID: 29092
• Chemspider ID: 27064
• Wikipedia Title: Cresyl_violet

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.23167636
• LogD (pH = 7.4): 0.33452582
• Log P: 3.646419
• Molar Refractivity: 107.8399 cm^3
• Polarizability: 34.548447 Å^3
• Polar Surface Area: 50.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 245.5 °C