4-tert-butyl-2-[(cyclopropylmethyl)amino]-3-ethyl-1,3-thiazol-3-ium bromide

• ChemBase ID: 85370
• Molecular Formular: C13H23BrN2S
• Molecular Mass: 319.30412
• Monoisotopic Mass: 318.07653175
• SMILES: [n+]1(c(scc1C(C)(C)C)NCC1CC1)CC.[Br-]
• Canonical SMILES: CC[n+]1c(NCC2CC2)scc1C(C)(C)C.[Br-]
• InChI: InChI=1S/C13H22N2S.BrH/c1-5-15-11(13(2,3)4)9-16-12(15)14-8-10-6-7-10;/h9-10H,5-8H2,1-4H3;1H
• InChIKey: VJWBCSQRDHNJMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-2-[(cyclopropylmethyl)amino]-3-ethyl-1,3-thiazol-3-ium bromide
• IUPAC Traditional name: 4-tert-butyl-2-[(cyclopropylmethyl)amino]-3-ethyl-1,3-thiazol-3-ium bromide
• Synonyms: 4-(tert-butyl)-2-[(cyclopropylmethyl)amino]-3-ethyl-1,3-thiazol-3-ium bromide

Database IDs

• MDL Number: MFCD00203847
• PubChem SID: 162072486
• PubChem CID: 2795325

CALCULATED PROPERTIES

• Acid pKa: 17.702404
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.6407225
• LogD (pH = 7.4): -0.6407225
• Log P: -0.6407225
• Molar Refractivity: 82.0031 cm^3
• Polarizability: 27.006615 Å^3
• Polar Surface Area: 15.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true