3-ethyl-5-{[(2Z)-4-ethyl-3,5-dimethyl-2H-pyrrol-2-ylidene]methyl}-2,4-dimethyl-1H-pyrrole hydrobromide

• ChemBase ID: 180780
• Molecular Formular: C17H25BrN2
• Molecular Mass: 337.2978
• Monoisotopic Mass: 336.12011081
• SMILES: C\1(=C/c2[nH]c(c(c2C)CC)C)/N=C(C(=C1C)CC)C.Br
• Canonical SMILES: CCC1=C(C)/C(=C/c2[nH]c(c(c2C)CC)C)/N=C1C.Br
• InChI: InChI=1S/C17H24N2.BrH/c1-7-14-10(3)16(18-12(14)5)9-17-11(4)15(8-2)13(6)19-17;/h9,18H,7-8H2,1-6H3;1H/b17-9-
• InChIKey: NFXQMBJQSCIBDO-WPTDRQDKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-5-{[(2Z)-4-ethyl-3,5-dimethyl-2H-pyrrol-2-ylidene]methyl}-2,4-dimethyl-1H-pyrrole hydrobromide
• IUPAC Traditional name: 3-ethyl-5-{[(2Z)-4-ethyl-3,5-dimethylpyrrol-2-ylidene]methyl}-2,4-dimethyl-1H-pyrrole hydrobromide

Database IDs

• PubChem SID: 164236690
• PubChem CID: 11537356

CALCULATED PROPERTIES

• Acid pKa: 17.986895
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8865962
• LogD (pH = 7.4): 4.1813383
• Log P: 4.3010345
• Molar Refractivity: 85.2239 cm^3
• Polarizability: 31.375086 Å^3
• Polar Surface Area: 28.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HBr
• Classification: Rare Derivatives of Natural Compounds