3,6-diamino-2,7,10-trimethylacridin-10-ium chloride

• ChemBase ID: 106960
• Molecular Formular: C16H18ClN3
• Molecular Mass: 287.78722
• Monoisotopic Mass: 287.11892527
• SMILES: [Cl-].Cc1cc2cc3cc(C)c(N)cc3[n+](C)c2cc1N
• Canonical SMILES: Nc1cc2c(cc1C)cc1c([n+]2C)cc(c(c1)C)N.[Cl-]
• InChI: InChI=1S/C16H17N3.ClH/c1-9-4-11-6-12-5-10(2)14(18)8-16(12)19(3)15(11)7-13(9)17;/h4-8H,1-3H3,(H3,17,18);1H
• InChIKey: ADAOOVVYDLASGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-diamino-2,7,10-trimethylacridin-10-ium chloride
• IUPAC Traditional name: 3,6-diamino-2,7,10-trimethylacridin-10-ium chloride
• Synonyms: AUROPHOSPHINE

Database IDs

• CAS Number: 6441-73-2
• PubChem SID: 162094573
• PubChem CID: 38475

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7813686
• LogD (pH = 7.4): -1.7810524
• Log P: -1.7810483
• Molar Refractivity: 82.1951 cm^3
• Polarizability: 32.417942 Å^3
• Polar Surface Area: 55.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05202060

MP Biomedicals Rare Chemical collection