(2Z)-4-butyl-5-({3-butyl-4-methyl-5-[(2Z)-2H-pyrrol-1-ium-2-ylidenemethyl]-1H-pyrrol-2-yl}methyl)-3-methyl-2-(1H-pyrrol-2-ylmethylidene)-2H-pyrrol-1-ium dibromide

• ChemBase ID: 185974
• Molecular Formular: C29H38Br2N4
• Molecular Mass: 602.44682
• Monoisotopic Mass: 600.14632124
• SMILES: [NH+]1=C(C(=C(/C/1=C/c1[nH]ccc1)C)CCCC)Cc1[nH]c(c(c1CCCC)C)/C=C/1\[NH+]=CC=C1.[Br-].[Br-]
• Canonical SMILES: CCCCC1=C(C)/C(=C/c2[nH]ccc2)/[NH+]=C1Cc1[nH]c(c(c1CCCC)C)/C=C/1\[NH+]=CC=C1.[Br-].[Br-]
• InChI: InChI=1S/C29H36N4.2BrH/c1-5-7-13-24-20(3)26(17-22-11-9-15-30-22)32-28(24)19-29-25(14-8-6-2)21(4)27(33-29)18-23-12-10-16-31-23;;/h9-12,15-18,30,33H,5-8,13-14,19H2,1-4H3;2*1H/b23-18-,26-17-
• InChIKey: YEGKHHDQHFXVRR-CHFWURKZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-4-butyl-5-({3-butyl-4-methyl-5-[(2Z)-2H-pyrrol-1-ium-2-ylidenemethyl]-1H-pyrrol-2-yl}methyl)-3-methyl-2-(1H-pyrrol-2-ylmethylidene)-2H-pyrrol-1-ium dibromide
• IUPAC Traditional name: (5Z)-3-butyl-2-({3-butyl-4-methyl-5-[(2Z)-pyrrol-1-ium-2-ylidenemethyl]-1H-pyrrol-2-yl}methyl)-4-methyl-5-(1H-pyrrol-2-ylmethylidene)pyrrol-1-ium dibromide

Database IDs

• PubChem SID: 164241884
• PubChem CID: 44658309

CALCULATED PROPERTIES

• Acid pKa: 16.339348
• H Acceptors: 0
• H Donor: 4
• LogD (pH = 5.5): 4.0502625
• LogD (pH = 7.4): 6.4873543
• Log P: 6.7191825
• Molar Refractivity: 167.1236 cm^3
• Polarizability: 53.678318 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