2-{[(3S)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraen-1-yl]oxy}phenazine

• ChemBase ID: 128311
• Molecular Formular: C37H50N2O
• Molecular Mass: 538.8057
• Monoisotopic Mass: 538.39231423
• SMILES: C[C@@H](CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)CCOc1cc2nc3ccccc3nc2cc1
• Canonical SMILES: C[C@@H](CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)CCOc1ccc2c(c1)nc1c(n2)cccc1
• InChI: InChI=1S/C37H50N2O/c1-28(2)13-9-14-29(3)15-10-16-30(4)17-11-18-31(5)19-12-20-32(6)25-26-40-33-23-24-36-37(27-33)39-35-22-8-7-21-34(35)38-36/h7-8,13,15,17,19,21-24,27,32H,9-12,14,16,18,20,25-26H2,1-6H3/t32-/m0/s1
• InChIKey: VRHMBACMYZITGD-YTTGMZPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3S)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraen-1-yl]oxy}phenazine
• IUPAC Traditional name: 2-{[(3S)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraen-1-yl]oxy}phenazine
• Synonyms: (-)-(S)-Methanophenazine; Methanophenazine

Database IDs

• CAS Number: 295327-13-8
• PubChem SID: 162222619
• PubChem CID: 5281992; 11478236
• Chemspider ID: 4445251
• Wikipedia Title: Methanophenazine

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 11.151624
• LogD (pH = 7.4): 11.15235
• Log P: 11.15236
• Molar Refractivity: 173.2524 cm^3
• Polarizability: 69.61535 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false