ethyl 5-(2-{[bis({[1-(5-ethoxy-5-oxopentyl)-1H-1,3-benzodiazol-2-yl]methyl})amino]methyl}-1H-1,3-benzodiazol-1-yl)pentanoate

• ChemBase ID: 143625
• Molecular Formular: C45H57N7O6
• Molecular Mass: 791.97738
• Monoisotopic Mass: 791.43703258
• SMILES: CCOC(=O)CCCCn1c2ccccc2nc1CN(Cc1nc2ccccc2n1CCCCC(=O)OCC)Cc1nc2ccccc2n1CCCCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCCCn1c(CN(Cc2nc3c(n2CCCCC(=O)OCC)cccc3)Cc2nc3c(n2CCCCC(=O)OCC)cccc3)nc2c1cccc2
• InChI: InChI=1S/C45H57N7O6/c1-4-56-43(53)25-13-16-28-50-37-22-10-7-19-34(37)46-40(50)31-49(32-41-47-35-20-8-11-23-38(35)51(41)29-17-14-26-44(54)57-5-2)33-42-48-36-21-9-12-24-39(36)52(42)30-18-15-27-45(55)58-6-3/h7-12,19-24H,4-6,13-18,25-33H2,1-3H3
• InChIKey: RWKPMARHPVSMQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(2-{[bis({[1-(5-ethoxy-5-oxopentyl)-1H-1,3-benzodiazol-2-yl]methyl})amino]methyl}-1H-1,3-benzodiazol-1-yl)pentanoate
• IUPAC Traditional name: ethyl 5-(2-{[bis({[1-(5-ethoxy-5-oxopentyl)-1,3-benzodiazol-2-yl]methyl})amino]methyl}-1,3-benzodiazol-1-yl)pentanoate
• Synonyms: Diethyl ester of (BimC4A)3; Triethyl 5,5′,5′′-[2,2′,2′′-nitrilotris(methylene)tris(1H-benzo[d]imidazole-2,1-diyl)]tripentanoate

Database IDs

• CAS Number: 956299-56-2
• MDL Number: MFCD18910702
• PubChem SID: 162237843
• PubChem CID: 71311005

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 6.6807346
• LogD (pH = 7.4): 6.96153
• Log P: 6.965675
• Molar Refractivity: 222.2016 cm^3
• Polarizability: 90.25451 Å^3
• Polar Surface Area: 135.6 Å^2
• Rotatable Bonds: 27
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 80-85 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Empirical Formula (Hill Notation): C45H57N7O6

DETAILS

Sigma Aldrich - 735795

Packaging
1 g in glass bottle
100 mg in glass bottle