tributyl-[4-[3-[[1-[(3-tert-butyl-5-methylphenyl)methylideneamino]-2-methylpropan-2-yl]iminomethyl]-4-hydroxy-5-methylphenyl]-7-(tributylazaniumyl)heptyl]azanium

C55H98N4O+2 — CID 160843441

IUPACtributyl-[4-[3-[[1-[(3-tert-butyl-5-methylphenyl)methylideneamino]-2-methylpropan-2-yl]iminomethyl]-4-hydroxy-5-methylphenyl]-7-(tributylazaniumyl)heptyl]azanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC(CCC[N+](CCCC)(CCCC)CCCC)c1cc(C)c(O)c(/C=N/C(C)(C)C/N=C/c2cc(C)cc(C(C)(C)C)c2)c1
InChIInChI=1S/C55H97N4O/c1-14-20-30-58(31-21-15-2,32-22-16-3)36-26-28-49(29-27-37-59(33-23-17-4,34-24-18-5)35-25-19-6)50-40-47(8)53(60)51(42-50)44-57-55(12,13)45-56-43-48-38-46(7)39-52(41-48)54(9,10)11/h38-44,49H,14-37,45H2,1-13H3/q+1/p+1/b56-43+
InChIKeyCWSBDGRHFCZVRG-GEWHGSRYSA-O
MW831.42 g/mol
LogP14.70
Rot. Bonds32

About tributyl-[4-[3-[[1-[(3-tert-butyl-5-methylphenyl)methylideneamino]-2-methylpropan-2-yl]iminomethyl]-4-hydroxy-5-methylphenyl]-7-(tributylazaniumyl)heptyl]azanium

tributyl-[4-[3-[[1-[(3-tert-butyl-5-methylphenyl)methylideneamino]-2-methylpropan-2-yl]iminomethyl]-4-hydroxy-5-methylphenyl]-7-(tributylazaniumyl)heptyl]azanium (PubChem CID 160843441) has the molecular formula C55H98N4O+2 and a molecular weight of 831.42 g/mol. Its IUPAC name is tributyl-[4-[3-[[1-[(3-tert-butyl-5-methylphenyl)methylideneamino]-2-methylpropan-2-yl]iminomethyl]-4-hydroxy-5-methylphenyl]-7-(tributylazaniumyl)heptyl]azanium.

Molecular Properties

Compound Nametributyl-[4-[3-[[1-[(3-tert-butyl-5-methylphenyl)methylideneamino]-2-methylpropan-2-yl]iminomethyl]-4-hydroxy-5-methylphenyl]-7-(tributylazaniumyl)heptyl]azanium
PubChem CID160843441
Molecular FormulaC55H98N4O+2
Molecular Weight831.42 g/mol
Exact Mass830.77
IUPAC Nametributyl-[4-[3-[[1-[(3-tert-butyl-5-methylphenyl)methylideneamino]-2-methylpropan-2-yl]iminomethyl]-4-hydroxy-5-methylphenyl]-7-(tributylazaniumyl)heptyl]azanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC(CCC[N+](CCCC)(CCCC)CCCC)c1cc(C)c(O)c(/C=N/C(C)(C)C/N=C/c2cc(C)cc(C(C)(C)C)c2)c1
InChIInChI=1S/C55H97N4O/c1-14-20-30-58(31-21-15-2,32-22-16-3)36-26-28-49(29-27-37-59(33-23-17-4,34-24-18-5)35-25-19-6)50-40-47(8)53(60)51(42-50)44-57-55(12,13)45-56-43-48-38-46(7)39-52(41-48)54(9,10)11/h38-44,49H,14-37,45H2,1-13H3/q+1/p+1/b56-43+
InChIKeyCWSBDGRHFCZVRG-GEWHGSRYSA-O
XLogP14.70
TPSA44.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.42
LogP ≤ 514.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

tributyl-[4-[4-hydroxy-3-[[(1S,2S)-2-[[2-hydroxy-3-methyl-5-[1-(tributylazaniumyl)octan-4-yl]phenyl]methylideneamino]cyclohexyl]iminomethyl]-5-methylphenyl]-7-(tributylazaniumyl)heptyl]azanium tetraiodide
CID 158665877
[4-[3-[[2-[[5-[1,7-bis(tributylazaniumyl)heptan-4-yl]-3-tert-butyl-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-5-tert-butyl-4-hydroxyphenyl]-7-(tributylazaniumyl)heptyl]-tributylazanium
CID 139291160
tributyl-[4-[4-hydroxy-3-[2-[[2-hydroxy-3-methyl-5-(5-methylnonan-5-yl)phenyl]methylideneamino]ethyliminomethyl]-5-methylphenyl]-4-methyl-7-(tributylazaniumyl)heptyl]azanium
CID 159103617
2-[[2-[(2-hydroxy-3-methylphenyl)methylideneamino]-2-methylpropyl]iminomethyl]-6-methylphenol
CID 136745314
2-[2-[(2-hydroxy-3-methyl-5-propan-2-ylphenyl)methylideneamino]ethyliminomethyl]-6-methyl-4-propan-2-ylphenol
CID 137037419
tributyl-[4-[(11S,16S)-21,23-ditert-butyl-4,11,16-trimethyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaen-6-yl]-7-(tributylazaniumyl)heptyl]azanium
CID 147431643
5-tert-butyl-3-[3-[(5-tert-butyl-3-formyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]-2-hydroxybenzaldehyde
CID 136866248
4-(decyliminomethyl)-2,6-di(propan-2-yl)phenol
CID 162108034
4-butyl-2-tert-butyl-6-[3-[(5-butyl-3-tert-butyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]phenol
CID 137167260
1,3-dimethyl-5-octan-3-ylbenzene
CID 19963892
carbanide;cobalt;methane;propanedioic acid;tributyl-[4-[4-hydroxy-3-[[2-[[2-hydroxy-3-methyl-5-(5-methylnonan-5-yl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-5-methylphenyl]-4-methyl-7-(tributylazaniumyl)heptyl]azanium
CID 159721589
2-tert-butyl-4-[2-[4-[2-[3-tert-butyl-4-hydroxy-5-(octyliminomethyl)phenyl]ethynyl]phenyl]ethynyl]-6-(octyliminomethyl)phenol
CID 136738351

Frequently Asked Questions

What is the IUPAC name of tributyl-[4-[3-[[1-[(3-tert-butyl-5-methylphenyl)methylideneamino]-2-methylpropan-2-yl]iminomethyl]-4-hydroxy-5-methylphenyl]-7-(tributylazaniumyl)heptyl]azanium?
The IUPAC name of tributyl-[4-[3-[[1-[(3-tert-butyl-5-methylphenyl)methylideneamino]-2-methylpropan-2-yl]iminomethyl]-4-hydroxy-5-methylphenyl]-7-(tributylazaniumyl)heptyl]azanium (CID 160843441) is tributyl-[4-[3-[[1-[(3-tert-butyl-5-methylphenyl)methylideneamino]-2-methylpropan-2-yl]iminomethyl]-4-hydroxy-5-methylphenyl]-7-(tributylazaniumyl)heptyl]azanium.
What is the SMILES notation for tributyl-[4-[3-[[1-[(3-tert-butyl-5-methylphenyl)methylideneamino]-2-methylpropan-2-yl]iminomethyl]-4-hydroxy-5-methylphenyl]-7-(tributylazaniumyl)heptyl]azanium?
The canonical SMILES for tributyl-[4-[3-[[1-[(3-tert-butyl-5-methylphenyl)methylideneamino]-2-methylpropan-2-yl]iminomethyl]-4-hydroxy-5-methylphenyl]-7-(tributylazaniumyl)heptyl]azanium is CCCC[N+](CCCC)(CCCC)CCCC(CCC[N+](CCCC)(CCCC)CCCC)c1cc(C)c(O)c(/C=N/C(C)(C)C/N=C/c2cc(C)cc(C(C)(C)C)c2)c1.
What is the InChIKey of tributyl-[4-[3-[[1-[(3-tert-butyl-5-methylphenyl)methylideneamino]-2-methylpropan-2-yl]iminomethyl]-4-hydroxy-5-methylphenyl]-7-(tributylazaniumyl)heptyl]azanium?
The InChIKey is CWSBDGRHFCZVRG-GEWHGSRYSA-O. The full InChI is InChI=1S/C55H97N4O/c1-14-20-30-58(31-21-15-2,32-22-16-3)36-26-28-49(29-27-37-59(33-23-17-4,34-24-18-5)35-25-19-6)50-40-47(8)53(60)51(42-50)44-57-55(12,13)45-56-43-48-38-46(7)39-52(41-48)54(9,10)11/h38-44,49H,14-37,45H2,1-13H3/q+1/p+1/b56-43+.
What are the key properties of tributyl-[4-[3-[[1-[(3-tert-butyl-5-methylphenyl)methylideneamino]-2-methylpropan-2-yl]iminomethyl]-4-hydroxy-5-methylphenyl]-7-(tributylazaniumyl)heptyl]azanium?
tributyl-[4-[3-[[1-[(3-tert-butyl-5-methylphenyl)methylideneamino]-2-methylpropan-2-yl]iminomethyl]-4-hydroxy-5-methylphenyl]-7-(tributylazaniumyl)heptyl]azanium has a molecular weight of 831.42 g/mol, XLogP of 14.70, 32 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[4-[3-[[1-[(3-tert-butyl-5-methylphenyl)methylideneamino]-2-methylpropan-2-yl]iminomethyl]-4-hydroxy-5-methylphenyl]-7-(tributylazaniumyl)heptyl]azanium is sourced from PubChem (CID 160843441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).