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

C60H108N4O2+2 — CID 159103617

IUPACtributyl-[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
SMILESCCCCC(C)(CCCC)c1cc(C)c(O)c(/C=N/CC/N=C/c2cc(C(C)(CCC[N+](CCCC)(CCCC)CCCC)CCC[N+](CCCC)(CCCC)CCCC)cc(C)c2O)c1
InChIInChI=1S/C60H106N4O2/c1-13-21-31-59(11,32-22-14-2)55-45-51(9)57(65)53(47-55)49-61-35-36-62-50-54-48-56(46-52(10)58(54)66)60(12,33-29-43-63(37-23-15-3,38-24-16-4)39-25-17-5)34-30-44-64(40-26-18-6,41-27-19-7)42-28-20-8/h45-50H,13-44H2,1-12H3/p+2
InChIKeyNCSXIURODNTBEC-UHFFFAOYSA-P
MW917.55 g/mol
LogP16.14
Rot. Bonds39

About 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

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 (PubChem CID 159103617) has the molecular formula C60H108N4O2+2 and a molecular weight of 917.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametributyl-[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
PubChem CID159103617
Molecular FormulaC60H108N4O2+2
Molecular Weight917.55 g/mol
Exact Mass916.85
IUPAC Nametributyl-[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
SMILESCCCCC(C)(CCCC)c1cc(C)c(O)c(/C=N/CC/N=C/c2cc(C(C)(CCC[N+](CCCC)(CCCC)CCCC)CCC[N+](CCCC)(CCCC)CCCC)cc(C)c2O)c1
InChIInChI=1S/C60H106N4O2/c1-13-21-31-59(11,32-22-14-2)55-45-51(9)57(65)53(47-55)49-61-35-36-62-50-54-48-56(46-52(10)58(54)66)60(12,33-29-43-63(37-23-15-3,38-24-16-4)39-25-17-5)34-30-44-64(40-26-18-6,41-27-19-7)42-28-20-8/h45-50H,13-44H2,1-12H3/p+2
InChIKeyNCSXIURODNTBEC-UHFFFAOYSA-P
XLogP16.14
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds39
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.55
LogP ≤ 516.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[[(1S,2S)-2-[[2-hydroxy-3-methyl-5-(5-methylnonan-5-yl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-6-methyl-4-(5-methylnonan-5-yl)phenol
CID 158512440
CID 162227805
CID 162227805
chromium;methane;propanedioic acid;tributyl-[4-[4-hydroxy-3-[[2-[[2-hydroxy-5-(5-methylnonan-5-yl)-3-propan-2-ylphenyl]methylideneamino]cyclobutyl]iminomethyl]-5-propan-2-ylphenyl]-4-methyl-7-(tributylazaniumyl)heptyl]azanium
CID 158609489
carbanide;carbonic acid;chromium;2-[[2-[[2-hydroxy-3-methyl-5-(5-methylnonan-5-yl)phenyl]methylideneamino]cyclopentyl]iminomethyl]-4,6-dimethylphenol
CID 159073662
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
carbanide;carbonic acid;cobalt;tributyl-[4-[4-hydroxy-3-[2-[(2-hydroxy-5-pentyl-3-propan-2-ylphenyl)methylideneamino]ethyliminomethyl]-5-propan-2-ylphenyl]butyl]azanium
CID 159795596
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
2-[2-[(2-hydroxy-3-methyl-5-propan-2-ylphenyl)methylideneamino]ethyliminomethyl]-6-methyl-4-propan-2-ylphenol
CID 137037419
CID 173215314
CID 173215314
5-tert-butyl-3-[3-[(5-tert-butyl-3-formyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]-2-hydroxybenzaldehyde
CID 136866248
2-[[2-[[2-hydroxy-3-methyl-5-(3-methylpentan-3-yl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-6-methyl-4-(3-methylpentan-3-yl)phenol
CID 158335728

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC(C)(CCCC)c1cc(C)c(O)c(/C=N/CC/N=C/c2cc(C(C)(CCC[N+](CCCC)(CCCC)CCCC)CCC[N+](CCCC)(CCCC)CCCC)cc(C)c2O)c1.
What is the InChIKey of 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?
The InChIKey is NCSXIURODNTBEC-UHFFFAOYSA-P. The full InChI is InChI=1S/C60H106N4O2/c1-13-21-31-59(11,32-22-14-2)55-45-51(9)57(65)53(47-55)49-61-35-36-62-50-54-48-56(46-52(10)58(54)66)60(12,33-29-43-63(37-23-15-3,38-24-16-4)39-25-17-5)34-30-44-64(40-26-18-6,41-27-19-7)42-28-20-8/h45-50H,13-44H2,1-12H3/p+2.
What are the key properties of 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?
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 has a molecular weight of 917.55 g/mol, XLogP of 16.14, 39 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159103617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).