4-decyl-2-[[(1S)-2-[(5-dodecyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol

C42H66N2O2 — CID 140600939

IUPAC4-decyl-2-[[(1S)-2-[(5-dodecyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol
SMILESCCCCCCCCCCCCc1ccc(O)c(/C=N/C2CCCC[C@@H]2/N=C/c2cc(CCCCCCCCCC)ccc2O)c1
InChIInChI=1S/C42H66N2O2/c1-3-5-7-9-11-13-14-16-18-20-24-36-28-30-42(46)38(32-36)34-44-40-26-22-21-25-39(40)43-33-37-31-35(27-29-41(37)45)23-19-17-15-12-10-8-6-4-2/h27-34,39-40,45-46H,3-26H2,1-2H3/b43-33+,44-34+/t39-,40?/m0/s1
InChIKeyKCXRRUBSIWSUCB-PYLOFOTASA-N
MW631.00 g/mol
LogP12.09
Rot. Bonds24

About 4-decyl-2-[[(1S)-2-[(5-dodecyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol

4-decyl-2-[[(1S)-2-[(5-dodecyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol (PubChem CID 140600939) has the molecular formula C42H66N2O2 and a molecular weight of 631.00 g/mol. Its IUPAC name is 4-decyl-2-[[(1S)-2-[(5-dodecyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol.

Molecular Properties

Compound Name4-decyl-2-[[(1S)-2-[(5-dodecyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol
PubChem CID140600939
Molecular FormulaC42H66N2O2
Molecular Weight631.00 g/mol
Exact Mass630.51
IUPAC Name4-decyl-2-[[(1S)-2-[(5-dodecyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol
SMILESCCCCCCCCCCCCc1ccc(O)c(/C=N/C2CCCC[C@@H]2/N=C/c2cc(CCCCCCCCCC)ccc2O)c1
InChIInChI=1S/C42H66N2O2/c1-3-5-7-9-11-13-14-16-18-20-24-36-28-30-42(46)38(32-36)34-44-40-26-22-21-25-39(40)43-33-37-31-35(27-29-41(37)45)23-19-17-15-12-10-8-6-4-2/h27-34,39-40,45-46H,3-26H2,1-2H3/b43-33+,44-34+/t39-,40?/m0/s1
InChIKeyKCXRRUBSIWSUCB-PYLOFOTASA-N
XLogP12.09
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.00
LogP ≤ 512.09
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'}

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Related Compounds

2-[[(1S,2R)-2-[(5-dodecyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-octylphenol
CID 140600781
5-decyl-2-[[(1S,2S)-2-[(4-dodecyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;2-[[(1S,2S)-2-[(4-decyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-5-hexylphenol;2-[[(1S,2S)-2-[(4-dodecyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-5-octylphenol;5-hexadecyl-2-[[(1S,2S)-2-[(4-hexadecyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;5-hexyl-2-[[(1S,2S)-2-[(2-hydroxy-4-octylphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;2-[[(1S,2S)-2-[(2-hydroxy-4-icosylphenyl)methylideneamino]cyclohexyl]iminomethyl]-5-icosylphenol;platinum
CID 158542456
4-ethyl-2-[[2-[(5-ethyl-2-hydroxyphenyl)methylideneamino]cyclopentyl]iminomethyl]phenol
CID 137148214
4-dodecyl-2-[(E)-hydroxyiminomethyl]phenol
CID 135441937
2-[2-[(2-hydroxy-5-icosylphenyl)methylideneamino]ethyliminomethyl]-4-icosylphenol
CID 136835691
1-(3,5-dioctylphenyl)-N-[(1R,2R)-2-[(3,5-dioctylphenyl)methylideneamino]cyclohexyl]methanimine
CID 102009313
4-butyl-2-[[3-[(5-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;cobalt(2+);diacetate
CID 173034000
2-[(5-dodecyl-2-hydroxyphenyl)methylideneamino]ethanesulfonic acid
CID 136835607
4-tert-butyl-2-[[2-[(5-tert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol
CID 136775436
magnesium;hydride;2-hydroxy-5-nonylbenzaldehyde
CID 174742388
4-butyl-2-tert-butyl-6-[[2-[(5-butyl-3-tert-butyl-2-hydroxyphenyl)methylideneamino]cyclopentyl]iminomethyl]phenol
CID 137079191
4-[(4-hexylphenyl)diazenyl]-2-[2-[[5-[(4-hexylphenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]ethyliminomethyl]phenol
CID 136883501

Frequently Asked Questions

What is the IUPAC name of 4-decyl-2-[[(1S)-2-[(5-dodecyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol?
The IUPAC name of 4-decyl-2-[[(1S)-2-[(5-dodecyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol (CID 140600939) is 4-decyl-2-[[(1S)-2-[(5-dodecyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol.
What is the SMILES notation for 4-decyl-2-[[(1S)-2-[(5-dodecyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol?
The canonical SMILES for 4-decyl-2-[[(1S)-2-[(5-dodecyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol is CCCCCCCCCCCCc1ccc(O)c(/C=N/C2CCCC[C@@H]2/N=C/c2cc(CCCCCCCCCC)ccc2O)c1.
What is the InChIKey of 4-decyl-2-[[(1S)-2-[(5-dodecyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol?
The InChIKey is KCXRRUBSIWSUCB-PYLOFOTASA-N. The full InChI is InChI=1S/C42H66N2O2/c1-3-5-7-9-11-13-14-16-18-20-24-36-28-30-42(46)38(32-36)34-44-40-26-22-21-25-39(40)43-33-37-31-35(27-29-41(37)45)23-19-17-15-12-10-8-6-4-2/h27-34,39-40,45-46H,3-26H2,1-2H3/b43-33+,44-34+/t39-,40?/m0/s1.
What are the key properties of 4-decyl-2-[[(1S)-2-[(5-dodecyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol?
4-decyl-2-[[(1S)-2-[(5-dodecyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol has a molecular weight of 631.00 g/mol, XLogP of 12.09, 24 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-decyl-2-[[(1S)-2-[(5-dodecyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol is sourced from PubChem (CID 140600939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).