[(4S,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 ditetrafluoroborate

C55H64B2F10N2O2 — CID 11434625

IUPAC[(4S,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 ditetrafluoroborate
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.F[B-](F)(F)F.F[B-](F)(F)F
InChIInChI=1S/C55H64F2N2O2.2BF4/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;2*2-1(3,4)5/h7-30,53-54H,31-40H2,1-6H3;;/q+2;2*-1/t53-,54-;;/m0../s1
InChIKeyAYTPAWAKEQOPNT-WZYVXUOZSA-N
MW996.73 g/mol
LogP14.54
Rot. Bonds18

About [(4S,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 ditetrafluoroborate

[(4S,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 ditetrafluoroborate (PubChem CID 11434625) has the molecular formula C55H64B2F10N2O2 and a molecular weight of 996.73 g/mol. Its IUPAC name is [(4S,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 ditetrafluoroborate.

Molecular Properties

Compound Name[(4S,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 ditetrafluoroborate
PubChem CID11434625
Molecular FormulaC55H64B2F10N2O2
Molecular Weight996.73 g/mol
Exact Mass996.50
IUPAC Name[(4S,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 ditetrafluoroborate
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.F[B-](F)(F)F.F[B-](F)(F)F
InChIInChI=1S/C55H64F2N2O2.2BF4/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;2*2-1(3,4)5/h7-30,53-54H,31-40H2,1-6H3;;/q+2;2*-1/t53-,54-;;/m0../s1
InChIKeyAYTPAWAKEQOPNT-WZYVXUOZSA-N
XLogP14.54
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500996.73
LogP ≤ 514.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4S,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 ditetrafluoroborate?
The IUPAC name of [(4S,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 ditetrafluoroborate (CID 11434625) is [(4S,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 ditetrafluoroborate.
What is the SMILES notation for [(4S,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 ditetrafluoroborate?
The canonical SMILES for [(4S,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 ditetrafluoroborate 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.F[B-](F)(F)F.F[B-](F)(F)F.
What is the InChIKey of [(4S,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 ditetrafluoroborate?
The InChIKey is AYTPAWAKEQOPNT-WZYVXUOZSA-N. The full InChI is InChI=1S/C55H64F2N2O2.2BF4/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;2*2-1(3,4)5/h7-30,53-54H,31-40H2,1-6H3;;/q+2;2*-1/t53-,54-;;/m0../s1.
What are the key properties of [(4S,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 ditetrafluoroborate?
[(4S,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 ditetrafluoroborate has a molecular weight of 996.73 g/mol, XLogP of 14.54, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,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 ditetrafluoroborate is sourced from PubChem (CID 11434625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).