4-(3-ethyl-5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-3-(3-methoxyphenyl)-2-[(3-methoxyphenyl)amino]-1,3$l^{5}-thiazol-3-ylium bromide

• ChemBase ID: 83119
• Molecular Formular: C33H39BrN2O2S
• Molecular Mass: 607.64396
• Monoisotopic Mass: 606.1915615
• SMILES: [n+]1(c(scc1c1c(cc2c(c1)C(CCC2(C)C)(C)C)CC)Nc1cccc(c1)OC)c1cc(ccc1)OC.[Br-]
• Canonical SMILES: COc1cccc(c1)[n+]1c(scc1c1cc2c(cc1CC)C(C)(C)CCC2(C)C)Nc1cccc(c1)OC.[Br-]
• InChI: InChI=1S/C33H38N2O2S.BrH/c1-8-22-17-28-29(33(4,5)16-15-32(28,2)3)20-27(22)30-21-38-31(34-23-11-9-13-25(18-23)36-6)35(30)24-12-10-14-26(19-24)37-7;/h9-14,17-21H,8,15-16H2,1-7H3;1H
• InChIKey: DJZGLSBAWWUCDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-ethyl-5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-3-(3-methoxyphenyl)-2-[(3-methoxyphenyl)amino]-1,3$l^{5}-thiazol-3-ylium bromide
• IUPAC Traditional name: 4-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-(3-methoxyphenyl)-2-[(3-methoxyphenyl)amino]-1,3$l^{5}-thiazol-3-ylium bromide
• Synonyms: 4-(3-ethyl-5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-2-(3-methoxyanilino)-3-(3-methoxyphenyl)-1,3-thiazol-3-ium bromide

Database IDs

• MDL Number: MFCD01312819
• PubChem SID: 162070238
• PubChem CID: 2779633

CALCULATED PROPERTIES

• Acid pKa: 8.827252
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.605984
• LogD (pH = 7.4): 6.916602
• Log P: 6.5999417
• Molar Refractivity: 178.2703 cm^3
• Polarizability: 62.81606 Å^3
• Polar Surface Area: 34.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false