methyl-[[(4S,5S)-5-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-2,2-dipropyl-1,3-dioxolan-4-yl]methyl]-bis[(4-methylphenyl)methyl]azanium ditetrafluoroborate

C45H62B2F8N2O2 — CID 11457145

IUPACmethyl-[[(4S,5S)-5-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-2,2-dipropyl-1,3-dioxolan-4-yl]methyl]-bis[(4-methylphenyl)methyl]azanium ditetrafluoroborate
SMILESCCCC1(CCC)O[C@@H](C[N+](C)(Cc2ccc(C)cc2)Cc2ccc(C)cc2)[C@H](C[N+](C)(Cc2ccc(C)cc2)Cc2ccc(C)cc2)O1.F[B-](F)(F)F.F[B-](F)(F)F
InChIInChI=1S/C45H62N2O2.2BF4/c1-9-27-45(28-10-2)48-43(33-46(7,29-39-19-11-35(3)12-20-39)30-40-21-13-36(4)14-22-40)44(49-45)34-47(8,31-41-23-15-37(5)16-24-41)32-42-25-17-38(6)18-26-42;2*2-1(3,4)5/h11-26,43-44H,9-10,27-34H2,1-8H3;;/q+2;2*-1/t43-,44-;;/m0../s1
InChIKeyFYRYSIHUMABZFG-OWRGXFNZSA-N
MW836.61 g/mol
LogP12.59
Rot. Bonds16

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

methyl-[[(4S,5S)-5-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-2,2-dipropyl-1,3-dioxolan-4-yl]methyl]-bis[(4-methylphenyl)methyl]azanium ditetrafluoroborate (PubChem CID 11457145) has the molecular formula C45H62B2F8N2O2 and a molecular weight of 836.61 g/mol. Its IUPAC name is methyl-[[(4S,5S)-5-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-2,2-dipropyl-1,3-dioxolan-4-yl]methyl]-bis[(4-methylphenyl)methyl]azanium ditetrafluoroborate.

Molecular Properties

Compound Namemethyl-[[(4S,5S)-5-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-2,2-dipropyl-1,3-dioxolan-4-yl]methyl]-bis[(4-methylphenyl)methyl]azanium ditetrafluoroborate
PubChem CID11457145
Molecular FormulaC45H62B2F8N2O2
Molecular Weight836.61 g/mol
Exact Mass836.49
IUPAC Namemethyl-[[(4S,5S)-5-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-2,2-dipropyl-1,3-dioxolan-4-yl]methyl]-bis[(4-methylphenyl)methyl]azanium ditetrafluoroborate
SMILESCCCC1(CCC)O[C@@H](C[N+](C)(Cc2ccc(C)cc2)Cc2ccc(C)cc2)[C@H](C[N+](C)(Cc2ccc(C)cc2)Cc2ccc(C)cc2)O1.F[B-](F)(F)F.F[B-](F)(F)F
InChIInChI=1S/C45H62N2O2.2BF4/c1-9-27-45(28-10-2)48-43(33-46(7,29-39-19-11-35(3)12-20-39)30-40-21-13-36(4)14-22-40)44(49-45)34-47(8,31-41-23-15-37(5)16-24-41)32-42-25-17-38(6)18-26-42;2*2-1(3,4)5/h11-26,43-44H,9-10,27-34H2,1-8H3;;/q+2;2*-1/t43-,44-;;/m0../s1
InChIKeyFYRYSIHUMABZFG-OWRGXFNZSA-N
XLogP12.59
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.61
LogP ≤ 512.59
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 methyl-[[(4S,5S)-5-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-2,2-dipropyl-1,3-dioxolan-4-yl]methyl]-bis[(4-methylphenyl)methyl]azanium ditetrafluoroborate?
The IUPAC name of methyl-[[(4S,5S)-5-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-2,2-dipropyl-1,3-dioxolan-4-yl]methyl]-bis[(4-methylphenyl)methyl]azanium ditetrafluoroborate (CID 11457145) is methyl-[[(4S,5S)-5-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-2,2-dipropyl-1,3-dioxolan-4-yl]methyl]-bis[(4-methylphenyl)methyl]azanium ditetrafluoroborate.
What is the SMILES notation for methyl-[[(4S,5S)-5-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-2,2-dipropyl-1,3-dioxolan-4-yl]methyl]-bis[(4-methylphenyl)methyl]azanium ditetrafluoroborate?
The canonical SMILES for methyl-[[(4S,5S)-5-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-2,2-dipropyl-1,3-dioxolan-4-yl]methyl]-bis[(4-methylphenyl)methyl]azanium ditetrafluoroborate is CCCC1(CCC)O[C@@H](C[N+](C)(Cc2ccc(C)cc2)Cc2ccc(C)cc2)[C@H](C[N+](C)(Cc2ccc(C)cc2)Cc2ccc(C)cc2)O1.F[B-](F)(F)F.F[B-](F)(F)F.
What is the InChIKey of methyl-[[(4S,5S)-5-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-2,2-dipropyl-1,3-dioxolan-4-yl]methyl]-bis[(4-methylphenyl)methyl]azanium ditetrafluoroborate?
The InChIKey is FYRYSIHUMABZFG-OWRGXFNZSA-N. The full InChI is InChI=1S/C45H62N2O2.2BF4/c1-9-27-45(28-10-2)48-43(33-46(7,29-39-19-11-35(3)12-20-39)30-40-21-13-36(4)14-22-40)44(49-45)34-47(8,31-41-23-15-37(5)16-24-41)32-42-25-17-38(6)18-26-42;2*2-1(3,4)5/h11-26,43-44H,9-10,27-34H2,1-8H3;;/q+2;2*-1/t43-,44-;;/m0../s1.
What are the key properties of methyl-[[(4S,5S)-5-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-2,2-dipropyl-1,3-dioxolan-4-yl]methyl]-bis[(4-methylphenyl)methyl]azanium ditetrafluoroborate?
methyl-[[(4S,5S)-5-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-2,2-dipropyl-1,3-dioxolan-4-yl]methyl]-bis[(4-methylphenyl)methyl]azanium ditetrafluoroborate has a molecular weight of 836.61 g/mol, XLogP of 12.59, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[[(4S,5S)-5-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-2,2-dipropyl-1,3-dioxolan-4-yl]methyl]-bis[(4-methylphenyl)methyl]azanium ditetrafluoroborate is sourced from PubChem (CID 11457145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).