3,7-bis(diethylamino)-5$l^{4},10-phenothiazin-5-ylium 7-(diethylamino)-N,N-diethyl-3H-phenothiazin-3-iminium dichloride

• ChemBase ID: 108852
• Molecular Formular: C40H52Cl2N6S2
• Molecular Mass: 751.91708
• Monoisotopic Mass: 750.30719305
• SMILES: [Cl-].[Cl-].CCN(CC)c1ccc2nc3ccc(=[N+](CC)CC)cc3sc2c1.CCN(CC)c1cc2[s+]c3cc(ccc3nc2cc1)N(CC)CC
• Canonical SMILES: CCN(c1ccc2c(c1)sc1c(n2)ccc(=[N+](CC)CC)c1)CC.CCN(c1ccc2c(c1)[s+]c1c(n2)ccc(c1)N(CC)CC)CC.[Cl-].[Cl-]
• InChI: InChI=1S/2C20H26N3S.2ClH/c2*1-5-22(6-2)15-9-11-17-19(13-15)24-20-14-16(23(7-3)8-4)10-12-18(20)21-17;;/h2*9-14H,5-8H2,1-4H3;2*1H/q2*+1;;/p-2
• InChIKey: ZBXXZMJFDQMKML-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-bis(diethylamino)-5$l^{4},10-phenothiazin-5-ylium 7-(diethylamino)-N,N-diethyl-3H-phenothiazin-3-iminium dichloride
• IUPAC Traditional name: 3,7-bis(diethylamino)-5$l^{4},10-phenothiazin-5-ylium 7-(diethylamino)-N,N-diethylphenothiazin-3-iminium dichloride
• Synonyms: AZUR 2

Database IDs

• CAS Number: 37247-10-2
• PubChem SID: 162095619
• PubChem CID: 2724409

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.79513645
• LogD (pH = 7.4): 0.80729896
• Log P: 0.80745625
• Molar Refractivity: 122.8754 cm^3
• Polarizability: 40.118156 Å^3
• Polar Surface Area: 18.61 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05208989

MP Biomedicals Rare Chemical collection