1,5,7-trimethyl-2-({1,5,7-trimethyl-1H-1,3,4λ5,8-[1λ5,2,4]triazolo[1,5-a]pyrimidin-4-ylium-2-yl}methyl)-1H-1,3,4λ5,8-[1λ5,2,4]triazolo[1,5-a]pyrimidin-4-ylium bis(4-methylbenzene-1-sulfonate)

• ChemBase ID: 229153
• Molecular Formular: C31H36N8O6S2
• Molecular Mass: 680.79754
• Monoisotopic Mass: 680.21992291
• SMILES: [n+]12c(n(c(n1)Cc1n(c3[n+](n1)c(cc(n3)C)C)C)C)nc(cc2C)C.S(=O)(=O)(c1ccc(cc1)C)[O-].S(=O)(=O)(c1ccc(cc1)C)[O-]
• Canonical SMILES: Cc1cc(C)nc2[n+]1nc(n2C)Cc1n[n+]2c(n1C)nc(cc2C)C.Cc1ccc(cc1)S(=O)(=O)[O-].Cc1ccc(cc1)S(=O)(=O)[O-]
• InChI: InChI=1S/C17H22N8.2C7H8O3S/c1-10-7-12(3)24-16(18-10)22(5)14(20-24)9-15-21-25-13(4)8-11(2)19-17(25)23(15)6;2*1-6-2-4-7(5-3-6)11(8,9)10/h7-8H,9H2,1-6H3;2*2-5H,1H3,(H,8,9,10)/q+2;;/p-2
• InChIKey: QOZWGSCGUUZNFJ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5,7-trimethyl-2-({1,5,7-trimethyl-1H-1,3,4λ^5,8-[1λ^5,2,4]triazolo[1,5-a]pyrimidin-4-ylium-2-yl}methyl)-1H-1,3,4λ^5,8-[1λ^5,2,4]triazolo[1,5-a]pyrimidin-4-ylium bis(4-methylbenzene-1-sulfonate)
• IUPAC Traditional name: 1,5,7-trimethyl-2-({1,5,7-trimethyl-1,3,4λ^5,8-[1λ^5,2,4]triazolo[1,5-a]pyrimidin-4-ylium-2-yl}methyl)-1,3,4λ^5,8-[1λ^5,2,4]triazolo[1,5-a]pyrimidin-4-ylium ditosylate
• Synonyms: 3,5,7-trimethyl-2-[(3,5,7-trimethyl-3H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-yl)methyl]-3H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium bis(4-methylbenzenesulfonate)

Database IDs

• MDL Number: MFCD03964204
• PubChem SID: 164285063
• PubChem CID: 12924235

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -5.7366486
• LogD (pH = 7.4): -5.7366486
• Log P: -5.7366486
• Molar Refractivity: 138.824 cm^3
• Polarizability: 35.1848 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.0

Product Information

• Purity: 95%