3,7-bis(dimethylamino)-5$l^{4},10-phenothiazin-5-ylium

• ChemBase ID: 5794
• Molecular Formular: C16H18N3S+
• Molecular Mass: 284.39922
• Monoisotopic Mass: 284.12214359
• SMILES: c12c([s+]c3c(n1)ccc(c3)N(C)C)cc(cc2)N(C)C
• Canonical SMILES: CN(c1ccc2c(c1)[s+]c1c(n2)ccc(c1)N(C)C)C
• InChI: InChI=1S/C16H18N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10H,1-4H3/q+1
• InChIKey: RBTBFTRPCNLSDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-bis(dimethylamino)-5$l^{4},10-phenothiazin-5-ylium
• IUPAC Traditional name: 3,7-bis(dimethylamino)-5$l^{4},10-phenothiazin-5-ylium
• Synonyms: 3,7-BIS(DIMETHYLAMINO)PHENOTHIAZIN-5-IUM

Database IDs

• PubChem SID: 99444638; 160969221
• PubChem CID: 4139

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.612983
• LogD (pH = 7.4): 2.6132996
• Log P: 2.6133037
• Molar Refractivity: 86.9759 cm^3
• Polarizability: 34.550526 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.8
• LOG S: -2.93
• Solubility (Water): 3.76e-01 g/l

DETAILS

DrugBank - DB08167

Drug information: experimental