[(2S,3S,6R,10R)-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

C58H70N2O2+2 — CID 99647780

IUPAC[(2S,3S,6R,10R)-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
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
InChIInChI=1S/C58H70N2O2/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/h7-12,14-17,20-35,54-57H,13,18-19,36-43H2,1-6H3/q+2/t54-,55-,56+,57+/m1/s1
InChIKeyMLVDYLQAKGAVTP-DTGAMEDASA-N
MW827.21 g/mol
LogP12.30
Rot. Bonds16

About [(2S,3S,6R,10R)-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

[(2S,3S,6R,10R)-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 (PubChem CID 99647780) has the molecular formula C58H70N2O2+2 and a molecular weight of 827.21 g/mol. Its IUPAC name is [(2S,3S,6R,10R)-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.

Molecular Properties

Compound Name[(2S,3S,6R,10R)-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
PubChem CID99647780
Molecular FormulaC58H70N2O2+2
Molecular Weight827.21 g/mol
Exact Mass826.54
IUPAC Name[(2S,3S,6R,10R)-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
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
InChIInChI=1S/C58H70N2O2/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/h7-12,14-17,20-35,54-57H,13,18-19,36-43H2,1-6H3/q+2/t54-,55-,56+,57+/m1/s1
InChIKeyMLVDYLQAKGAVTP-DTGAMEDASA-N
XLogP12.30
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.21
LogP ≤ 512.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(2S,3S,6R,10R)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,6R,10R)-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?
The IUPAC name of [(2S,3S,6R,10R)-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 (CID 99647780) is [(2S,3S,6R,10R)-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.
What is the SMILES notation for [(2S,3S,6R,10R)-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?
The canonical SMILES for [(2S,3S,6R,10R)-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 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.
What is the InChIKey of [(2S,3S,6R,10R)-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?
The InChIKey is MLVDYLQAKGAVTP-DTGAMEDASA-N. The full InChI is InChI=1S/C58H70N2O2/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/h7-12,14-17,20-35,54-57H,13,18-19,36-43H2,1-6H3/q+2/t54-,55-,56+,57+/m1/s1.
What are the key properties of [(2S,3S,6R,10R)-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?
[(2S,3S,6R,10R)-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 has a molecular weight of 827.21 g/mol, XLogP of 12.30, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,6R,10R)-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 is sourced from PubChem (CID 99647780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).