bis(1-[3-(2-cyclohexylphenoxymethyl)-4-methoxyphenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole); tris(acetic acid)

• ChemBase ID: 187082
• Molecular Formular: C68H80N4O10
• Molecular Mass: 1113.3836
• Monoisotopic Mass: 1112.58744478
• SMILES: c12[nH]c3c(c1CCNC2c1cc(c(cc1)OC)COc1c(C2CCCCC2)cccc1)cccc3.c12[nH]c3c(c1CCNC2c1cc(c(cc1)OC)COc1c(C2CCCCC2)cccc1)cccc3.C(=O)(O)C.C(=O)(O)C.C(=O)(O)C
• Canonical SMILES: CC(=O)O.CC(=O)O.CC(=O)O.COc1ccc(cc1COc1ccccc1C1CCCCC1)C1NCCc2c1[nH]c1c2cccc1.COc1ccc(cc1COc1ccccc1C1CCCCC1)C1NCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/2C31H34N2O2.3C2H4O2/c2*1-34-28-16-15-22(30-31-26(17-18-32-30)25-12-5-7-13-27(25)33-31)19-23(28)20-35-29-14-8-6-11-24(29)21-9-3-2-4-10-21;3*1-2(3)4/h2*5-8,11-16,19,21,30,32-33H,2-4,9-10,17-18,20H2,1H3;3*1H3,(H,3,4)
• InChIKey: PFHLCIVIFMNEJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(1-[3-(2-cyclohexylphenoxymethyl)-4-methoxyphenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole); tris(acetic acid)
• IUPAC Traditional name: bis(1-[3-(2-cyclohexylphenoxymethyl)-4-methoxyphenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole); tris(acetic acid)

Database IDs

• PubChem SID: 164242992
• PubChem CID: 52993500

CALCULATED PROPERTIES

• Acid pKa: 16.279617
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.276985
• LogD (pH = 7.4): 6.0020604
• Log P: 6.8986063
• Molar Refractivity: 141.593 cm^3
• Polarizability: 56.32516 Å^3
• Polar Surface Area: 46.28 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: 1,5 Acetate
• Description: Rotamers (3:1)
• Classification: Derivatives & analogs of Natural Compounds