2-[[(1S,2R)-2-[(5-dodecyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-octylphenol

C40H62N2O2 — CID 140600781

IUPAC2-[[(1S,2R)-2-[(5-dodecyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-octylphenol
SMILESCCCCCCCCCCCCc1ccc(O)c(/C=N/[C@@H]2CCCC[C@@H]2/N=C/c2cc(CCCCCCCC)ccc2O)c1
InChIInChI=1S/C40H62N2O2/c1-3-5-7-9-11-12-13-14-16-18-22-34-26-28-40(44)36(30-34)32-42-38-24-20-19-23-37(38)41-31-35-29-33(25-27-39(35)43)21-17-15-10-8-6-4-2/h25-32,37-38,43-44H,3-24H2,1-2H3/b41-31+,42-32+/t37-,38+/m0/s1
InChIKeyMZBHCCGYVLHAFJ-ALTTVGFGSA-N
MW602.95 g/mol
LogP11.31
Rot. Bonds22

About 2-[[(1S,2R)-2-[(5-dodecyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-octylphenol

2-[[(1S,2R)-2-[(5-dodecyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-octylphenol (PubChem CID 140600781) has the molecular formula C40H62N2O2 and a molecular weight of 602.95 g/mol. Its IUPAC name is 2-[[(1S,2R)-2-[(5-dodecyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-octylphenol.

Molecular Properties

Compound Name2-[[(1S,2R)-2-[(5-dodecyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-octylphenol
PubChem CID140600781
Molecular FormulaC40H62N2O2
Molecular Weight602.95 g/mol
Exact Mass602.48
IUPAC Name2-[[(1S,2R)-2-[(5-dodecyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-octylphenol
SMILESCCCCCCCCCCCCc1ccc(O)c(/C=N/[C@@H]2CCCC[C@@H]2/N=C/c2cc(CCCCCCCC)ccc2O)c1
InChIInChI=1S/C40H62N2O2/c1-3-5-7-9-11-12-13-14-16-18-22-34-26-28-40(44)36(30-34)32-42-38-24-20-19-23-37(38)41-31-35-29-33(25-27-39(35)43)21-17-15-10-8-6-4-2/h25-32,37-38,43-44H,3-24H2,1-2H3/b41-31+,42-32+/t37-,38+/m0/s1
InChIKeyMZBHCCGYVLHAFJ-ALTTVGFGSA-N
XLogP11.31
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.95
LogP ≤ 511.31
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

4-decyl-2-[[(1S)-2-[(5-dodecyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol
CID 140600939
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 2-[[(1S,2R)-2-[(5-dodecyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-octylphenol?
The IUPAC name of 2-[[(1S,2R)-2-[(5-dodecyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-octylphenol (CID 140600781) is 2-[[(1S,2R)-2-[(5-dodecyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-octylphenol.
What is the SMILES notation for 2-[[(1S,2R)-2-[(5-dodecyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-octylphenol?
The canonical SMILES for 2-[[(1S,2R)-2-[(5-dodecyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-octylphenol is CCCCCCCCCCCCc1ccc(O)c(/C=N/[C@@H]2CCCC[C@@H]2/N=C/c2cc(CCCCCCCC)ccc2O)c1.
What is the InChIKey of 2-[[(1S,2R)-2-[(5-dodecyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-octylphenol?
The InChIKey is MZBHCCGYVLHAFJ-ALTTVGFGSA-N. The full InChI is InChI=1S/C40H62N2O2/c1-3-5-7-9-11-12-13-14-16-18-22-34-26-28-40(44)36(30-34)32-42-38-24-20-19-23-37(38)41-31-35-29-33(25-27-39(35)43)21-17-15-10-8-6-4-2/h25-32,37-38,43-44H,3-24H2,1-2H3/b41-31+,42-32+/t37-,38+/m0/s1.
What are the key properties of 2-[[(1S,2R)-2-[(5-dodecyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-octylphenol?
2-[[(1S,2R)-2-[(5-dodecyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-octylphenol has a molecular weight of 602.95 g/mol, XLogP of 11.31, 22 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2R)-2-[(5-dodecyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-octylphenol is sourced from PubChem (CID 140600781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).