(2Z)-2-[(2,5-dimethyl-1H-pyrrol-3-yl)methylidene]-4-ethyl-3,5-dimethyl-2H-pyrrol-1-ium bromide

• ChemBase ID: 182150
• Molecular Formular: C15H21BrN2
• Molecular Mass: 309.24464
• Monoisotopic Mass: 308.08881068
• SMILES: [NH+]1=C(C(=C(/C/1=C/c1c([nH]c(c1)C)C)C)CC)C.[Br-]
• Canonical SMILES: CCC1=C(C)/C(=C/c2cc([nH]c2C)C)/[NH+]=C1C.[Br-]
• InChI: InChI=1S/C15H20N2.BrH/c1-6-14-10(3)15(17-12(14)5)8-13-7-9(2)16-11(13)4;/h7-8,16H,6H2,1-5H3;1H/b15-8-
• InChIKey: YNRMOTRHGMCUTD-ZTXYIFKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-[(2,5-dimethyl-1H-pyrrol-3-yl)methylidene]-4-ethyl-3,5-dimethyl-2H-pyrrol-1-ium bromide
• IUPAC Traditional name: (2Z)-2-[(2,5-dimethyl-1H-pyrrol-3-yl)methylidene]-4-ethyl-3,5-dimethylpyrrol-1-ium bromide

Database IDs

• PubChem SID: 164238060
• PubChem CID: 44656038

CALCULATED PROPERTIES

• Acid pKa: 17.636797
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 1.6197278
• LogD (pH = 7.4): 2.9692166
• Log P: 3.1091833
• Molar Refractivity: 87.0276 cm^3
• Polarizability: 28.053293 Å^3
• Polar Surface Area: 29.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Br-
• Classification: Rare Derivatives of Natural Compounds