[(4R,5S)-2,2-bis[2-(4-fluorophenyl)ethyl]-5-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-1,3-dioxolan-4-yl]methyl-methyl-bis[(4-methylphenyl)methyl]azanium

C55H64F2N2O2+2 — CID 134972923

IUPAC[(4R,5S)-2,2-bis[2-(4-fluorophenyl)ethyl]-5-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-1,3-dioxolan-4-yl]methyl-methyl-bis[(4-methylphenyl)methyl]azanium
SMILESCc1ccc(C[N+](C)(Cc2ccc(C)cc2)C[C@@H]2OC(CCc3ccc(F)cc3)(CCc3ccc(F)cc3)O[C@@H]2C[N+](C)(Cc2ccc(C)cc2)Cc2ccc(C)cc2)cc1
InChIInChI=1S/C55H64F2N2O2/c1-41-7-15-47(16-8-41)35-58(5,36-48-17-9-42(2)10-18-48)39-53-54(40-59(6,37-49-19-11-43(3)12-20-49)38-50-21-13-44(4)14-22-50)61-55(60-53,33-31-45-23-27-51(56)28-24-45)34-32-46-25-29-52(57)30-26-46/h7-30,53-54H,31-40H2,1-6H3/q+2/t53-,54+
InChIKeyCEJTZEKXYXEWJN-BCCSUNCUSA-N
MW823.12 g/mol
LogP11.94
Rot. Bonds18

About [(4R,5S)-2,2-bis[2-(4-fluorophenyl)ethyl]-5-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-1,3-dioxolan-4-yl]methyl-methyl-bis[(4-methylphenyl)methyl]azanium

[(4R,5S)-2,2-bis[2-(4-fluorophenyl)ethyl]-5-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-1,3-dioxolan-4-yl]methyl-methyl-bis[(4-methylphenyl)methyl]azanium (PubChem CID 134972923) has the molecular formula C55H64F2N2O2+2 and a molecular weight of 823.12 g/mol. Its IUPAC name is [(4R,5S)-2,2-bis[2-(4-fluorophenyl)ethyl]-5-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-1,3-dioxolan-4-yl]methyl-methyl-bis[(4-methylphenyl)methyl]azanium.

Molecular Properties

Compound Name[(4R,5S)-2,2-bis[2-(4-fluorophenyl)ethyl]-5-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-1,3-dioxolan-4-yl]methyl-methyl-bis[(4-methylphenyl)methyl]azanium
PubChem CID134972923
Molecular FormulaC55H64F2N2O2+2
Molecular Weight823.12 g/mol
Exact Mass822.49
IUPAC Name[(4R,5S)-2,2-bis[2-(4-fluorophenyl)ethyl]-5-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-1,3-dioxolan-4-yl]methyl-methyl-bis[(4-methylphenyl)methyl]azanium
SMILESCc1ccc(C[N+](C)(Cc2ccc(C)cc2)C[C@@H]2OC(CCc3ccc(F)cc3)(CCc3ccc(F)cc3)O[C@@H]2C[N+](C)(Cc2ccc(C)cc2)Cc2ccc(C)cc2)cc1
InChIInChI=1S/C55H64F2N2O2/c1-41-7-15-47(16-8-41)35-58(5,36-48-17-9-42(2)10-18-48)39-53-54(40-59(6,37-49-19-11-43(3)12-20-49)38-50-21-13-44(4)14-22-50)61-55(60-53,33-31-45-23-27-51(56)28-24-45)34-32-46-25-29-52(57)30-26-46/h7-30,53-54H,31-40H2,1-6H3/q+2/t53-,54+
InChIKeyCEJTZEKXYXEWJN-BCCSUNCUSA-N
XLogP11.94
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.12
LogP ≤ 511.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4R,5S)-2,2-bis[2-(4-fluorophenyl)ethyl]-5-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-1,3-dioxolan-4-yl]methyl-methyl-bis[(4-methylphenyl)methyl]azanium?
The IUPAC name of [(4R,5S)-2,2-bis[2-(4-fluorophenyl)ethyl]-5-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-1,3-dioxolan-4-yl]methyl-methyl-bis[(4-methylphenyl)methyl]azanium (CID 134972923) is [(4R,5S)-2,2-bis[2-(4-fluorophenyl)ethyl]-5-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-1,3-dioxolan-4-yl]methyl-methyl-bis[(4-methylphenyl)methyl]azanium.
What is the SMILES notation for [(4R,5S)-2,2-bis[2-(4-fluorophenyl)ethyl]-5-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-1,3-dioxolan-4-yl]methyl-methyl-bis[(4-methylphenyl)methyl]azanium?
The canonical SMILES for [(4R,5S)-2,2-bis[2-(4-fluorophenyl)ethyl]-5-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-1,3-dioxolan-4-yl]methyl-methyl-bis[(4-methylphenyl)methyl]azanium is Cc1ccc(C[N+](C)(Cc2ccc(C)cc2)C[C@@H]2OC(CCc3ccc(F)cc3)(CCc3ccc(F)cc3)O[C@@H]2C[N+](C)(Cc2ccc(C)cc2)Cc2ccc(C)cc2)cc1.
What is the InChIKey of [(4R,5S)-2,2-bis[2-(4-fluorophenyl)ethyl]-5-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-1,3-dioxolan-4-yl]methyl-methyl-bis[(4-methylphenyl)methyl]azanium?
The InChIKey is CEJTZEKXYXEWJN-BCCSUNCUSA-N. The full InChI is InChI=1S/C55H64F2N2O2/c1-41-7-15-47(16-8-41)35-58(5,36-48-17-9-42(2)10-18-48)39-53-54(40-59(6,37-49-19-11-43(3)12-20-49)38-50-21-13-44(4)14-22-50)61-55(60-53,33-31-45-23-27-51(56)28-24-45)34-32-46-25-29-52(57)30-26-46/h7-30,53-54H,31-40H2,1-6H3/q+2/t53-,54+.
What are the key properties of [(4R,5S)-2,2-bis[2-(4-fluorophenyl)ethyl]-5-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-1,3-dioxolan-4-yl]methyl-methyl-bis[(4-methylphenyl)methyl]azanium?
[(4R,5S)-2,2-bis[2-(4-fluorophenyl)ethyl]-5-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-1,3-dioxolan-4-yl]methyl-methyl-bis[(4-methylphenyl)methyl]azanium has a molecular weight of 823.12 g/mol, XLogP of 11.94, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S)-2,2-bis[2-(4-fluorophenyl)ethyl]-5-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-1,3-dioxolan-4-yl]methyl-methyl-bis[(4-methylphenyl)methyl]azanium is sourced from PubChem (CID 134972923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).