[(2S,3S,6S,10S)-6,10-dibenzyl-3-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-1,4-dioxaspiro[4.5]decan-2-yl]methyl-methyl-bis[(4-methylphenyl)methyl]azanium ditetrafluoroborate

C58H70B2F8N2O2 — CID 11845872

IUPAC[(2S,3S,6S,10S)-6,10-dibenzyl-3-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-1,4-dioxaspiro[4.5]decan-2-yl]methyl-methyl-bis[(4-methylphenyl)methyl]azanium ditetrafluoroborate
SMILESCc1ccc(C[N+](C)(Cc2ccc(C)cc2)C[C@@H]2OC3(O[C@H]2C[N+](C)(Cc2ccc(C)cc2)Cc2ccc(C)cc2)[C@H](Cc2ccccc2)CCC[C@H]3Cc2ccccc2)cc1.F[B-](F)(F)F.F[B-](F)(F)F
InChIInChI=1S/C58H70N2O2.2BF4/c1-44-20-28-50(29-21-44)38-59(5,39-51-30-22-45(2)23-31-51)42-56-57(43-60(6,40-52-32-24-46(3)25-33-52)41-53-34-26-47(4)27-35-53)62-58(61-56)54(36-48-14-9-7-10-15-48)18-13-19-55(58)37-49-16-11-8-12-17-49;2*2-1(3,4)5/h7-12,14-17,20-35,54-57H,13,18-19,36-43H2,1-6H3;;/q+2;2*-1/t54-,55-,56-,57-;;/m0../s1
InChIKeyRNRYUCPTAVMDSK-AANPNTEDSA-N
MW1000.82 g/mol
LogP14.90
Rot. Bonds16

About [(2S,3S,6S,10S)-6,10-dibenzyl-3-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-1,4-dioxaspiro[4.5]decan-2-yl]methyl-methyl-bis[(4-methylphenyl)methyl]azanium ditetrafluoroborate

[(2S,3S,6S,10S)-6,10-dibenzyl-3-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-1,4-dioxaspiro[4.5]decan-2-yl]methyl-methyl-bis[(4-methylphenyl)methyl]azanium ditetrafluoroborate (PubChem CID 11845872) has the molecular formula C58H70B2F8N2O2 and a molecular weight of 1000.82 g/mol. Its IUPAC name is [(2S,3S,6S,10S)-6,10-dibenzyl-3-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-1,4-dioxaspiro[4.5]decan-2-yl]methyl-methyl-bis[(4-methylphenyl)methyl]azanium ditetrafluoroborate.

Molecular Properties

Compound Name[(2S,3S,6S,10S)-6,10-dibenzyl-3-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-1,4-dioxaspiro[4.5]decan-2-yl]methyl-methyl-bis[(4-methylphenyl)methyl]azanium ditetrafluoroborate
PubChem CID11845872
Molecular FormulaC58H70B2F8N2O2
Molecular Weight1000.82 g/mol
Exact Mass1000.55
IUPAC Name[(2S,3S,6S,10S)-6,10-dibenzyl-3-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-1,4-dioxaspiro[4.5]decan-2-yl]methyl-methyl-bis[(4-methylphenyl)methyl]azanium ditetrafluoroborate
SMILESCc1ccc(C[N+](C)(Cc2ccc(C)cc2)C[C@@H]2OC3(O[C@H]2C[N+](C)(Cc2ccc(C)cc2)Cc2ccc(C)cc2)[C@H](Cc2ccccc2)CCC[C@H]3Cc2ccccc2)cc1.F[B-](F)(F)F.F[B-](F)(F)F
InChIInChI=1S/C58H70N2O2.2BF4/c1-44-20-28-50(29-21-44)38-59(5,39-51-30-22-45(2)23-31-51)42-56-57(43-60(6,40-52-32-24-46(3)25-33-52)41-53-34-26-47(4)27-35-53)62-58(61-56)54(36-48-14-9-7-10-15-48)18-13-19-55(58)37-49-16-11-8-12-17-49;2*2-1(3,4)5/h7-12,14-17,20-35,54-57H,13,18-19,36-43H2,1-6H3;;/q+2;2*-1/t54-,55-,56-,57-;;/m0../s1
InChIKeyRNRYUCPTAVMDSK-AANPNTEDSA-N
XLogP14.90
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001000.82
LogP ≤ 514.90
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'}

Analyze [(2S,3S,6S,10S)-6,10-dibenzyl-3-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-1,4-dioxaspiro[4.5]decan-2-yl]methyl-methyl-bis[(4-methylphenyl)methyl]azanium ditetrafluoroborate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,6S,10S)-6,10-dibenzyl-3-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-1,4-dioxaspiro[4.5]decan-2-yl]methyl-methyl-bis[(4-methylphenyl)methyl]azanium ditetrafluoroborate?
The IUPAC name of [(2S,3S,6S,10S)-6,10-dibenzyl-3-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-1,4-dioxaspiro[4.5]decan-2-yl]methyl-methyl-bis[(4-methylphenyl)methyl]azanium ditetrafluoroborate (CID 11845872) is [(2S,3S,6S,10S)-6,10-dibenzyl-3-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-1,4-dioxaspiro[4.5]decan-2-yl]methyl-methyl-bis[(4-methylphenyl)methyl]azanium ditetrafluoroborate.
What is the SMILES notation for [(2S,3S,6S,10S)-6,10-dibenzyl-3-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-1,4-dioxaspiro[4.5]decan-2-yl]methyl-methyl-bis[(4-methylphenyl)methyl]azanium ditetrafluoroborate?
The canonical SMILES for [(2S,3S,6S,10S)-6,10-dibenzyl-3-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-1,4-dioxaspiro[4.5]decan-2-yl]methyl-methyl-bis[(4-methylphenyl)methyl]azanium ditetrafluoroborate is Cc1ccc(C[N+](C)(Cc2ccc(C)cc2)C[C@@H]2OC3(O[C@H]2C[N+](C)(Cc2ccc(C)cc2)Cc2ccc(C)cc2)[C@H](Cc2ccccc2)CCC[C@H]3Cc2ccccc2)cc1.F[B-](F)(F)F.F[B-](F)(F)F.
What is the InChIKey of [(2S,3S,6S,10S)-6,10-dibenzyl-3-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-1,4-dioxaspiro[4.5]decan-2-yl]methyl-methyl-bis[(4-methylphenyl)methyl]azanium ditetrafluoroborate?
The InChIKey is RNRYUCPTAVMDSK-AANPNTEDSA-N. The full InChI is InChI=1S/C58H70N2O2.2BF4/c1-44-20-28-50(29-21-44)38-59(5,39-51-30-22-45(2)23-31-51)42-56-57(43-60(6,40-52-32-24-46(3)25-33-52)41-53-34-26-47(4)27-35-53)62-58(61-56)54(36-48-14-9-7-10-15-48)18-13-19-55(58)37-49-16-11-8-12-17-49;2*2-1(3,4)5/h7-12,14-17,20-35,54-57H,13,18-19,36-43H2,1-6H3;;/q+2;2*-1/t54-,55-,56-,57-;;/m0../s1.
What are the key properties of [(2S,3S,6S,10S)-6,10-dibenzyl-3-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-1,4-dioxaspiro[4.5]decan-2-yl]methyl-methyl-bis[(4-methylphenyl)methyl]azanium ditetrafluoroborate?
[(2S,3S,6S,10S)-6,10-dibenzyl-3-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-1,4-dioxaspiro[4.5]decan-2-yl]methyl-methyl-bis[(4-methylphenyl)methyl]azanium ditetrafluoroborate has a molecular weight of 1000.82 g/mol, XLogP of 14.90, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,6S,10S)-6,10-dibenzyl-3-[[methyl-bis[(4-methylphenyl)methyl]azaniumyl]methyl]-1,4-dioxaspiro[4.5]decan-2-yl]methyl-methyl-bis[(4-methylphenyl)methyl]azanium ditetrafluoroborate is sourced from PubChem (CID 11845872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).