[(4S,5S)-5-[[bis[(4-tert-butylphenyl)methyl]-methylazaniumyl]methyl]-2-tert-butyl-2-methyl-1,3-dioxolan-4-yl]methyl-bis[(4-tert-butylphenyl)methyl]-methylazanium

C56H84N2O2+2 — CID 101215743

IUPAC[(4S,5S)-5-[[bis[(4-tert-butylphenyl)methyl]-methylazaniumyl]methyl]-2-tert-butyl-2-methyl-1,3-dioxolan-4-yl]methyl-bis[(4-tert-butylphenyl)methyl]-methylazanium
SMILESCC(C)(C)c1ccc(C[N+](C)(Cc2ccc(C(C)(C)C)cc2)C[C@@H]2OC(C)(C(C)(C)C)O[C@H]2C[N+](C)(Cc2ccc(C(C)(C)C)cc2)Cc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C56H84N2O2/c1-51(2,3)45-27-19-41(20-28-45)35-57(17,36-42-21-29-46(30-22-42)52(4,5)6)39-49-50(60-56(16,59-49)55(13,14)15)40-58(18,37-43-23-31-47(32-24-43)53(7,8)9)38-44-25-33-48(34-26-44)54(10,11)12/h19-34,49-50H,35-40H2,1-18H3/q+2/t49-,50-/m0/s1
InChIKeyBFFGWIGAIQWMDQ-WLTNIFSVSA-N
MW817.30 g/mol
LogP13.42
Rot. Bonds12

About [(4S,5S)-5-[[bis[(4-tert-butylphenyl)methyl]-methylazaniumyl]methyl]-2-tert-butyl-2-methyl-1,3-dioxolan-4-yl]methyl-bis[(4-tert-butylphenyl)methyl]-methylazanium

[(4S,5S)-5-[[bis[(4-tert-butylphenyl)methyl]-methylazaniumyl]methyl]-2-tert-butyl-2-methyl-1,3-dioxolan-4-yl]methyl-bis[(4-tert-butylphenyl)methyl]-methylazanium (PubChem CID 101215743) has the molecular formula C56H84N2O2+2 and a molecular weight of 817.30 g/mol. Its IUPAC name is [(4S,5S)-5-[[bis[(4-tert-butylphenyl)methyl]-methylazaniumyl]methyl]-2-tert-butyl-2-methyl-1,3-dioxolan-4-yl]methyl-bis[(4-tert-butylphenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[(4S,5S)-5-[[bis[(4-tert-butylphenyl)methyl]-methylazaniumyl]methyl]-2-tert-butyl-2-methyl-1,3-dioxolan-4-yl]methyl-bis[(4-tert-butylphenyl)methyl]-methylazanium
PubChem CID101215743
Molecular FormulaC56H84N2O2+2
Molecular Weight817.30 g/mol
Exact Mass816.65
IUPAC Name[(4S,5S)-5-[[bis[(4-tert-butylphenyl)methyl]-methylazaniumyl]methyl]-2-tert-butyl-2-methyl-1,3-dioxolan-4-yl]methyl-bis[(4-tert-butylphenyl)methyl]-methylazanium
SMILESCC(C)(C)c1ccc(C[N+](C)(Cc2ccc(C(C)(C)C)cc2)C[C@@H]2OC(C)(C(C)(C)C)O[C@H]2C[N+](C)(Cc2ccc(C(C)(C)C)cc2)Cc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C56H84N2O2/c1-51(2,3)45-27-19-41(20-28-45)35-57(17,36-42-21-29-46(30-22-42)52(4,5)6)39-49-50(60-56(16,59-49)55(13,14)15)40-58(18,37-43-23-31-47(32-24-43)53(7,8)9)38-44-25-33-48(34-26-44)54(10,11)12/h19-34,49-50H,35-40H2,1-18H3/q+2/t49-,50-/m0/s1
InChIKeyBFFGWIGAIQWMDQ-WLTNIFSVSA-N
XLogP13.42
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.30
LogP ≤ 513.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-5-[[bis[(4-tert-butylphenyl)methyl]-methylazaniumyl]methyl]-2-tert-butyl-2-methyl-1,3-dioxolan-4-yl]methyl-bis[(4-tert-butylphenyl)methyl]-methylazanium?
The IUPAC name of [(4S,5S)-5-[[bis[(4-tert-butylphenyl)methyl]-methylazaniumyl]methyl]-2-tert-butyl-2-methyl-1,3-dioxolan-4-yl]methyl-bis[(4-tert-butylphenyl)methyl]-methylazanium (CID 101215743) is [(4S,5S)-5-[[bis[(4-tert-butylphenyl)methyl]-methylazaniumyl]methyl]-2-tert-butyl-2-methyl-1,3-dioxolan-4-yl]methyl-bis[(4-tert-butylphenyl)methyl]-methylazanium.
What is the SMILES notation for [(4S,5S)-5-[[bis[(4-tert-butylphenyl)methyl]-methylazaniumyl]methyl]-2-tert-butyl-2-methyl-1,3-dioxolan-4-yl]methyl-bis[(4-tert-butylphenyl)methyl]-methylazanium?
The canonical SMILES for [(4S,5S)-5-[[bis[(4-tert-butylphenyl)methyl]-methylazaniumyl]methyl]-2-tert-butyl-2-methyl-1,3-dioxolan-4-yl]methyl-bis[(4-tert-butylphenyl)methyl]-methylazanium is CC(C)(C)c1ccc(C[N+](C)(Cc2ccc(C(C)(C)C)cc2)C[C@@H]2OC(C)(C(C)(C)C)O[C@H]2C[N+](C)(Cc2ccc(C(C)(C)C)cc2)Cc2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of [(4S,5S)-5-[[bis[(4-tert-butylphenyl)methyl]-methylazaniumyl]methyl]-2-tert-butyl-2-methyl-1,3-dioxolan-4-yl]methyl-bis[(4-tert-butylphenyl)methyl]-methylazanium?
The InChIKey is BFFGWIGAIQWMDQ-WLTNIFSVSA-N. The full InChI is InChI=1S/C56H84N2O2/c1-51(2,3)45-27-19-41(20-28-45)35-57(17,36-42-21-29-46(30-22-42)52(4,5)6)39-49-50(60-56(16,59-49)55(13,14)15)40-58(18,37-43-23-31-47(32-24-43)53(7,8)9)38-44-25-33-48(34-26-44)54(10,11)12/h19-34,49-50H,35-40H2,1-18H3/q+2/t49-,50-/m0/s1.
What are the key properties of [(4S,5S)-5-[[bis[(4-tert-butylphenyl)methyl]-methylazaniumyl]methyl]-2-tert-butyl-2-methyl-1,3-dioxolan-4-yl]methyl-bis[(4-tert-butylphenyl)methyl]-methylazanium?
[(4S,5S)-5-[[bis[(4-tert-butylphenyl)methyl]-methylazaniumyl]methyl]-2-tert-butyl-2-methyl-1,3-dioxolan-4-yl]methyl-bis[(4-tert-butylphenyl)methyl]-methylazanium has a molecular weight of 817.30 g/mol, XLogP of 13.42, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-5-[[bis[(4-tert-butylphenyl)methyl]-methylazaniumyl]methyl]-2-tert-butyl-2-methyl-1,3-dioxolan-4-yl]methyl-bis[(4-tert-butylphenyl)methyl]-methylazanium is sourced from PubChem (CID 101215743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).