[(2R,3R)-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 44629850

IUPAC[(2R,3R)-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(Cc2ccccc2)CCCC3Cc2ccccc2)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-CUHZCXHMSA-N
MW827.21 g/mol
LogP12.30
Rot. Bonds16

About [(2R,3R)-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

[(2R,3R)-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 44629850) has the molecular formula C58H70N2O2+2 and a molecular weight of 827.21 g/mol. Its IUPAC name is [(2R,3R)-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[(2R,3R)-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 CID44629850
Molecular FormulaC58H70N2O2+2
Molecular Weight827.21 g/mol
Exact Mass826.54
IUPAC Name[(2R,3R)-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(Cc2ccccc2)CCCC3Cc2ccccc2)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-CUHZCXHMSA-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 [(2R,3R)-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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Launch Full Analysis

Related Compounds

1-Benzyl-4-[(2,2-dicyclohexyl-1,3-dioxolan-4-yl)methyl]piperazine
CID 127027495
CID 137652711
CID 137652711
6,10-Dibenzyl-N,N'-dimethyl-N,N,N',N'-tetrakis(4-methylbenzyl)-1,4-dioxaspiro(4.5)decane-(2R,3R)-diylbis(methylammonium) Bis(tetrafluoroborate) (=(R,R)-TaDiAS-2nd)
CID 44629849
6,10-Dibenzyl-N,N'-dimethyl-N,N,N',N'-tetrakis(4-methylbenzyl)-1,4-dioxaspiro(4.5)decane-(2S,3S)-diylbis(methylammonium) Bis(tetrafluoroborate) (=(S,S)-TaDiAS-2nd)
CID 44629851
[(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
[(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
[(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
CID 11845873
[(4R,5S)-5-[dimethylamino(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanethiol
CID 15347764
(1S)-N,N-dibenzyl-1-[(2R,5R)-5-[(1S)-1-(dibenzylamino)-2-phenylethyl]-1,4-dioxan-2-yl]-2-phenylethanamine
CID 24824550
(1S)-N,N-dibenzyl-1-[(2S,5S)-5-[(1S)-1-(dibenzylamino)-3-methylbutyl]-1,4-dioxan-2-yl]-3-methylbutan-1-amine
CID 101844033
(1S)-N,N-dibenzyl-1-[(2R,5R)-5-[(1S)-1-(dibenzylamino)-3-methylbutyl]-1,4-dioxan-2-yl]-3-methylbutan-1-amine
CID 101844034
(1S)-N,N-dibenzyl-1-[(2S,5S)-5-[(1S)-1-(dibenzylamino)-2-phenylethyl]-1,4-dioxan-2-yl]-2-phenylethanamine
CID 101844035

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-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 [(2R,3R)-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 44629850) is [(2R,3R)-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 [(2R,3R)-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 [(2R,3R)-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(Cc2ccccc2)CCCC3Cc2ccccc2)cc1.
What is the InChIKey of [(2R,3R)-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-CUHZCXHMSA-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 [(2R,3R)-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?
[(2R,3R)-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 [(2R,3R)-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 44629850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).