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

• ChemBase ID: 186178
• Molecular Formular: C27H34Br2N4
• Molecular Mass: 574.39366
• Monoisotopic Mass: 572.11502111
• SMILES: [NH+]1=C(C(=C(/C/1=C/c1[nH]cc(c1C)C)C)C)Cc1[nH]c(/C=C/2\[NH+]=CC(=C2C)C)c(c1C)C.[Br-].[Br-]
• Canonical SMILES: CC1=C(C)/C(=C/c2[nH]cc(c2C)C)/[NH+]=C1Cc1[nH]c(c(c1C)C)/C=C/1\[NH+]=CC(=C1C)C.[Br-].[Br-]
• InChI: InChI=1S/C27H32N4.2BrH/c1-14-12-28-22(16(14)3)9-24-18(5)20(7)26(30-24)11-27-21(8)19(6)25(31-27)10-23-17(4)15(2)13-29-23;;/h9-10,12-13,28,31H,11H2,1-8H3;2*1H/b23-10-,24-9-
• InChIKey: MJPWHZNVYSLFQE-XAGQLQCFSA-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}-3,4-dimethyl-1H-pyrrol-2-yl)methyl]-3,4-dimethyl-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}-3,4-dimethyl-1H-pyrrol-2-yl)methyl]-3,4-dimethylpyrrol-1-ium dibromide

Database IDs

• PubChem SID: 164242088
• PubChem CID: 52993453

CALCULATED PROPERTIES

• Acid pKa: 16.880453
• H Acceptors: 0
• H Donor: 4
• LogD (pH = 5.5): 3.4466357
• LogD (pH = 7.4): 5.5869036
• Log P: 5.717525
• Molar Refractivity: 158.2391 cm^3
• Polarizability: 49.82389 Å^3
• Polar Surface Area: 59.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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