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

• ChemBase ID: 182356
• Molecular Formular: C17H25BrN2
• Molecular Mass: 337.2978
• Monoisotopic Mass: 336.12011081
• SMILES: [NH+]1=C(C(=C(/C/1=C/c1[nH]c(c(c1CC)C)C)C)CC)C.[Br-]
• Canonical SMILES: CCC1=C(C)/C(=C/c2[nH]c(c(c2CC)C)C)/[NH+]=C1C.[Br-]
• InChI: InChI=1S/C17H24N2.BrH/c1-7-14-11(4)16(19-13(14)6)9-17-15(8-2)10(3)12(5)18-17;/h9,18H,7-8H2,1-6H3;1H/b16-9-
• InChIKey: VAEHRMHQROTTOG-LFMIJCLESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238266
• PubChem CID: 44657592

CALCULATED PROPERTIES

• Acid pKa: 17.98746
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.8881512
• LogD (pH = 7.4): 4.181731
• Log P: 4.3010345
• Molar Refractivity: 96.4388 cm^3
• Polarizability: 31.664389 Å^3
• Polar Surface Area: 29.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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