[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

C90H170N6O2+4 — CID 139291160

IUPAC[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
SMILESCCCC[N+](CCCC)(CCCC)CCCC(CCC[N+](CCCC)(CCCC)CCCC)c1cc(/C=N/C2CCCCC2/N=C/c2cc(C(CCC[N+](CCCC)(CCCC)CCCC)CCC[N+](CCCC)(CCCC)CCCC)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C90H168N6O2/c1-19-31-55-93(56-32-20-2,57-33-21-3)67-45-49-77(50-46-68-94(58-34-22-4,59-35-23-5)60-36-24-6)79-71-81(87(97)83(73-79)89(13,14)15)75-91-85-53-43-44-54-86(85)92-76-82-72-80(74-84(88(82)98)90(16,17)18)78(51-47-69-95(61-37-25-7,62-38-26-8)63-39-27-9)52-48-70-96(64-40-28-10,65-41-29-11)66-42-30-12/h71-78,85-86H,19-70H2,1-18H3/q+2/p+2
InChIKeyOFTPTFRLLABSTH-UHFFFAOYSA-P
MW1368.39 g/mol
LogP24.70
Rot. Bonds58

About [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

[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 (PubChem CID 139291160) has the molecular formula C90H170N6O2+4 and a molecular weight of 1368.39 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID139291160
Molecular FormulaC90H170N6O2+4
Molecular Weight1368.39 g/mol
Exact Mass1367.34
IUPAC Name[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
SMILESCCCC[N+](CCCC)(CCCC)CCCC(CCC[N+](CCCC)(CCCC)CCCC)c1cc(/C=N/C2CCCCC2/N=C/c2cc(C(CCC[N+](CCCC)(CCCC)CCCC)CCC[N+](CCCC)(CCCC)CCCC)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C90H168N6O2/c1-19-31-55-93(56-32-20-2,57-33-21-3)67-45-49-77(50-46-68-94(58-34-22-4,59-35-23-5)60-36-24-6)79-71-81(87(97)83(73-79)89(13,14)15)75-91-85-53-43-44-54-86(85)92-76-82-72-80(74-84(88(82)98)90(16,17)18)78(51-47-69-95(61-37-25-7,62-38-26-8)63-39-27-9)52-48-70-96(64-40-28-10,65-41-29-11)66-42-30-12/h71-78,85-86H,19-70H2,1-18H3/q+2/p+2
InChIKeyOFTPTFRLLABSTH-UHFFFAOYSA-P
XLogP24.70
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds58
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001368.39
LogP ≤ 524.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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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-butyl-2-tert-butyl-6-[[2-[(5-butyl-3-tert-butyl-2-hydroxyphenyl)methylideneamino]cyclopentyl]iminomethyl]phenol
CID 137079191
2-tert-butyl-6-[[2-[(3-tert-butyl-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]cyclopentyl]iminomethyl]-4-propan-2-ylphenol
CID 137091613
carbanide;cobalt;2,4-ditert-butyl-6-[[(1S,2S)-2-[[3-tert-butyl-5-[butyl(dimethyl)silyl]-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]phenol;tributyl-[3-[[3-tert-butyl-5-[[(1S,2S)-2-[[3-tert-butyl-5-[butyl(dimethyl)silyl]-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-hydroxyphenyl]-dimethylsilyl]propyl]azanium
CID 157189476
2-tert-butyl-6-[[(1S,2S)-2-[[3-tert-butyl-5-[(dioctylamino)methyl]-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-[(dioctylamino)methyl]phenol
CID 136690008
4-butyl-2-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-pentan-2-ylphenol
CID 143367608
2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;manganese(3+)
CID 137305952
2,4-ditert-butyl-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;nickel
CID 137139639
2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;manganese;chloride
CID 146161249
chromium;2,4-ditert-butyl-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;hydrochloride
CID 166597440
cobalt(3+);2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;triiodide
CID 173086543
2-tert-butyl-6-[[(1S,2S)-2-[(3-tert-butyl-5-fluoro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-fluorophenol
CID 177446398

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCC[N+](CCCC)(CCCC)CCCC(CCC[N+](CCCC)(CCCC)CCCC)c1cc(/C=N/C2CCCCC2/N=C/c2cc(C(CCC[N+](CCCC)(CCCC)CCCC)CCC[N+](CCCC)(CCCC)CCCC)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.
What is the InChIKey of [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?
The InChIKey is OFTPTFRLLABSTH-UHFFFAOYSA-P. The full InChI is InChI=1S/C90H168N6O2/c1-19-31-55-93(56-32-20-2,57-33-21-3)67-45-49-77(50-46-68-94(58-34-22-4,59-35-23-5)60-36-24-6)79-71-81(87(97)83(73-79)89(13,14)15)75-91-85-53-43-44-54-86(85)92-76-82-72-80(74-84(88(82)98)90(16,17)18)78(51-47-69-95(61-37-25-7,62-38-26-8)63-39-27-9)52-48-70-96(64-40-28-10,65-41-29-11)66-42-30-12/h71-78,85-86H,19-70H2,1-18H3/q+2/p+2.
What are the key properties of [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?
[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 has a molecular weight of 1368.39 g/mol, XLogP of 24.70, 58 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 139291160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).