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

C57H86N2O2+2 — CID 101215749

IUPAC[(4S,5S)-5-[[bis[(4-tert-butylphenyl)methyl]-methylazaniumyl]methyl]-2,2-dipropyl-1,3-dioxolan-4-yl]methyl-bis[(4-tert-butylphenyl)methyl]-methylazanium
SMILESCCCC1(CCC)O[C@@H](C[N+](C)(Cc2ccc(C(C)(C)C)cc2)Cc2ccc(C(C)(C)C)cc2)[C@H](C[N+](C)(Cc2ccc(C(C)(C)C)cc2)Cc2ccc(C(C)(C)C)cc2)O1
InChIInChI=1S/C57H86N2O2/c1-17-35-57(36-18-2)60-51(41-58(15,37-43-19-27-47(28-20-43)53(3,4)5)38-44-21-29-48(30-22-44)54(6,7)8)52(61-57)42-59(16,39-45-23-31-49(32-24-45)55(9,10)11)40-46-25-33-50(34-26-46)56(12,13)14/h19-34,51-52H,17-18,35-42H2,1-16H3/q+2/t51-,52-/m0/s1
InChIKeyUMSAHXWVJPAMHU-XWQGWOARSA-N
MW831.33 g/mol
LogP13.95
Rot. Bonds16

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

[(4S,5S)-5-[[bis[(4-tert-butylphenyl)methyl]-methylazaniumyl]methyl]-2,2-dipropyl-1,3-dioxolan-4-yl]methyl-bis[(4-tert-butylphenyl)methyl]-methylazanium (PubChem CID 101215749) has the molecular formula C57H86N2O2+2 and a molecular weight of 831.33 g/mol. Its IUPAC name is [(4S,5S)-5-[[bis[(4-tert-butylphenyl)methyl]-methylazaniumyl]methyl]-2,2-dipropyl-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]-2,2-dipropyl-1,3-dioxolan-4-yl]methyl-bis[(4-tert-butylphenyl)methyl]-methylazanium
PubChem CID101215749
Molecular FormulaC57H86N2O2+2
Molecular Weight831.33 g/mol
Exact Mass830.67
IUPAC Name[(4S,5S)-5-[[bis[(4-tert-butylphenyl)methyl]-methylazaniumyl]methyl]-2,2-dipropyl-1,3-dioxolan-4-yl]methyl-bis[(4-tert-butylphenyl)methyl]-methylazanium
SMILESCCCC1(CCC)O[C@@H](C[N+](C)(Cc2ccc(C(C)(C)C)cc2)Cc2ccc(C(C)(C)C)cc2)[C@H](C[N+](C)(Cc2ccc(C(C)(C)C)cc2)Cc2ccc(C(C)(C)C)cc2)O1
InChIInChI=1S/C57H86N2O2/c1-17-35-57(36-18-2)60-51(41-58(15,37-43-19-27-47(28-20-43)53(3,4)5)38-44-21-29-48(30-22-44)54(6,7)8)52(61-57)42-59(16,39-45-23-31-49(32-24-45)55(9,10)11)40-46-25-33-50(34-26-46)56(12,13)14/h19-34,51-52H,17-18,35-42H2,1-16H3/q+2/t51-,52-/m0/s1
InChIKeyUMSAHXWVJPAMHU-XWQGWOARSA-N
XLogP13.95
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.33
LogP ≤ 513.95
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]-2,2-dipropyl-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]-2,2-dipropyl-1,3-dioxolan-4-yl]methyl-bis[(4-tert-butylphenyl)methyl]-methylazanium (CID 101215749) is [(4S,5S)-5-[[bis[(4-tert-butylphenyl)methyl]-methylazaniumyl]methyl]-2,2-dipropyl-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]-2,2-dipropyl-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]-2,2-dipropyl-1,3-dioxolan-4-yl]methyl-bis[(4-tert-butylphenyl)methyl]-methylazanium is CCCC1(CCC)O[C@@H](C[N+](C)(Cc2ccc(C(C)(C)C)cc2)Cc2ccc(C(C)(C)C)cc2)[C@H](C[N+](C)(Cc2ccc(C(C)(C)C)cc2)Cc2ccc(C(C)(C)C)cc2)O1.
What is the InChIKey of [(4S,5S)-5-[[bis[(4-tert-butylphenyl)methyl]-methylazaniumyl]methyl]-2,2-dipropyl-1,3-dioxolan-4-yl]methyl-bis[(4-tert-butylphenyl)methyl]-methylazanium?
The InChIKey is UMSAHXWVJPAMHU-XWQGWOARSA-N. The full InChI is InChI=1S/C57H86N2O2/c1-17-35-57(36-18-2)60-51(41-58(15,37-43-19-27-47(28-20-43)53(3,4)5)38-44-21-29-48(30-22-44)54(6,7)8)52(61-57)42-59(16,39-45-23-31-49(32-24-45)55(9,10)11)40-46-25-33-50(34-26-46)56(12,13)14/h19-34,51-52H,17-18,35-42H2,1-16H3/q+2/t51-,52-/m0/s1.
What are the key properties of [(4S,5S)-5-[[bis[(4-tert-butylphenyl)methyl]-methylazaniumyl]methyl]-2,2-dipropyl-1,3-dioxolan-4-yl]methyl-bis[(4-tert-butylphenyl)methyl]-methylazanium?
[(4S,5S)-5-[[bis[(4-tert-butylphenyl)methyl]-methylazaniumyl]methyl]-2,2-dipropyl-1,3-dioxolan-4-yl]methyl-bis[(4-tert-butylphenyl)methyl]-methylazanium has a molecular weight of 831.33 g/mol, XLogP of 13.95, 16 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]-2,2-dipropyl-1,3-dioxolan-4-yl]methyl-bis[(4-tert-butylphenyl)methyl]-methylazanium is sourced from PubChem (CID 101215749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).