(2E)-4-butyl-5-[(3-butyl-5-{[(2E)-3,4-dimethyl-2H-pyrrol-1-ium-2-ylidene]methyl}-4-methyl-1H-pyrrol-2-yl)methyl]-2-[(3,4-dimethyl-1H-pyrrol-2-yl)methylidene]-3-methyl-2H-pyrrol-1-ium dibromide

• ChemBase ID: 185029
• Molecular Formular: C33H46Br2N4
• Molecular Mass: 658.55314
• Monoisotopic Mass: 656.20892149
• SMILES: [NH+]1=C(C(=C(/C/1=C\c1[nH]cc(c1C)C)C)CCCC)Cc1[nH]c(/C=C\2/[NH+]=CC(=C2C)C)c(c1CCCC)C.[Br-].[Br-]
• Canonical SMILES: CCCCC1=C(C)/C(=C\c2[nH]cc(c2C)C)/[NH+]=C1Cc1[nH]c(c(c1CCCC)C)/C=C\1/[NH+]=CC(=C1C)C.[Br-].[Br-]
• InChI: InChI=1S/C33H44N4.2BrH/c1-9-11-13-26-24(7)30(15-28-22(5)20(3)18-34-28)36-32(26)17-33-27(14-12-10-2)25(8)31(37-33)16-29-23(6)21(4)19-35-29;;/h15-16,18-19,34,37H,9-14,17H2,1-8H3;2*1H/b29-16+,30-15+
• InChIKey: MQGYIJHUBBRXPU-XKDPQFDSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-4-butyl-5-[(3-butyl-5-{[(2E)-3,4-dimethyl-2H-pyrrol-1-ium-2-ylidene]methyl}-4-methyl-1H-pyrrol-2-yl)methyl]-2-[(3,4-dimethyl-1H-pyrrol-2-yl)methylidene]-3-methyl-2H-pyrrol-1-ium dibromide
• IUPAC Traditional name: (5E)-3-butyl-2-[(3-butyl-5-{[(2E)-3,4-dimethylpyrrol-1-ium-2-ylidene]methyl}-4-methyl-1H-pyrrol-2-yl)methyl]-5-[(3,4-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-1-ium dibromide

Database IDs

• PubChem SID: 164240939
• PubChem CID: 44658771

CALCULATED PROPERTIES

• Acid pKa: 16.757849
• H Acceptors: 0
• H Donor: 4
• LogD (pH = 5.5): 6.0751004
• LogD (pH = 7.4): 8.250358
• Log P: 8.384937
• Molar Refractivity: 185.8451 cm^3
• Polarizability: 60.902184 Å^3
• Polar Surface Area: 59.52 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: 2 Br-
• Classification: Derivatives & analogs of Natural Compounds