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

• ChemBase ID: 181209
• Molecular Formular: C29H38Br2N4
• Molecular Mass: 602.44682
• Monoisotopic Mass: 600.14632124
• SMILES: [NH+]1=C(C(=C(/C/1=C/c1[nH]cc(c1C)C)C)CC)Cc1[nH]c(/C=C/2\[NH+]=CC(=C2C)C)c(c1CC)C.[Br-].[Br-]
• Canonical SMILES: CCC1=C(C)/C(=C/c2[nH]cc(c2C)C)/[NH+]=C1Cc1[nH]c(c(c1CC)C)/C=C/1\[NH+]=CC(=C1C)C.[Br-].[Br-]
• InChI: InChI=1S/C29H36N4.2BrH/c1-9-22-20(7)26(11-24-18(5)16(3)14-30-24)32-28(22)13-29-23(10-2)21(8)27(33-29)12-25-19(6)17(4)15-31-25;;/h11-12,14-15,30,33H,9-10,13H2,1-8H3;2*1H/b25-12-,26-11-
• InChIKey: DPWCVNNVSFNGLM-DLXQILLZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237119
• PubChem CID: 44658108

CALCULATED PROPERTIES

• Acid pKa: 16.784765
• H Acceptors: 0
• H Donor: 4
• LogD (pH = 5.5): 4.413118
• LogD (pH = 7.4): 6.489623
• Log P: 6.6066623
• Molar Refractivity: 167.4411 cm^3
• Polarizability: 53.516098 Å^3
• Polar Surface Area: 59.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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