4-tert-butyl-2-[[(1R,2R)-2-[[5-tert-butyl-3-[(dimethylamino)methyl]-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-6-[(dimethylamino)methyl]phenol

C34H52N4O2 — CID 136912073

IUPAC4-tert-butyl-2-[[(1R,2R)-2-[[5-tert-butyl-3-[(dimethylamino)methyl]-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-6-[(dimethylamino)methyl]phenol
SMILESCN(C)Cc1cc(C(C)(C)C)cc(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cc(C(C)(C)C)cc(CN(C)C)c2O)c1O
InChIInChI=1S/C34H52N4O2/c1-33(2,3)27-15-23(31(39)25(17-27)21-37(7)8)19-35-29-13-11-12-14-30(29)36-20-24-16-28(34(4,5)6)18-26(32(24)40)22-38(9)10/h15-20,29-30,39-40H,11-14,21-22H2,1-10H3/b35-19+,36-20+/t29-,30-/m1/s1
InChIKeyFUAGUNFFKNRPCT-PFYDETBYSA-N
MW548.82 g/mol
LogP6.67
Rot. Bonds8

About 4-tert-butyl-2-[[(1R,2R)-2-[[5-tert-butyl-3-[(dimethylamino)methyl]-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-6-[(dimethylamino)methyl]phenol

4-tert-butyl-2-[[(1R,2R)-2-[[5-tert-butyl-3-[(dimethylamino)methyl]-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-6-[(dimethylamino)methyl]phenol (PubChem CID 136912073) has the molecular formula C34H52N4O2 and a molecular weight of 548.82 g/mol. Its IUPAC name is 4-tert-butyl-2-[[(1R,2R)-2-[[5-tert-butyl-3-[(dimethylamino)methyl]-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-6-[(dimethylamino)methyl]phenol.

Molecular Properties

Compound Name4-tert-butyl-2-[[(1R,2R)-2-[[5-tert-butyl-3-[(dimethylamino)methyl]-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-6-[(dimethylamino)methyl]phenol
PubChem CID136912073
Molecular FormulaC34H52N4O2
Molecular Weight548.82 g/mol
Exact Mass548.41
IUPAC Name4-tert-butyl-2-[[(1R,2R)-2-[[5-tert-butyl-3-[(dimethylamino)methyl]-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-6-[(dimethylamino)methyl]phenol
SMILESCN(C)Cc1cc(C(C)(C)C)cc(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cc(C(C)(C)C)cc(CN(C)C)c2O)c1O
InChIInChI=1S/C34H52N4O2/c1-33(2,3)27-15-23(31(39)25(17-27)21-37(7)8)19-35-29-13-11-12-14-30(29)36-20-24-16-28(34(4,5)6)18-26(32(24)40)22-38(9)10/h15-20,29-30,39-40H,11-14,21-22H2,1-10H3/b35-19+,36-20+/t29-,30-/m1/s1
InChIKeyFUAGUNFFKNRPCT-PFYDETBYSA-N
XLogP6.67
TPSA71.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.82
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-2-[[(1R,2R)-2-[(5-tert-butyl-2-hydroxy-3-methylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-methylphenol
CID 136611019
2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;manganese(3+)
CID 137305952
4-tert-butyl-2-[[2-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-chlorophenol
CID 5073488
2,4-ditert-butyl-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;nickel
CID 137139639
cobalt(3+);2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;triiodide
CID 173086543
chromium;2,4-ditert-butyl-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;hydrochloride
CID 166597440
chromium;2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;chloride
CID 170923546
2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;manganese;chloride
CID 146161249
azanylidynemanganese;2-bromo-6-[[(1R,2R)-2-[(3-bromo-5-tert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-tert-butylphenol
CID 135518807
chromium;2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;methane;azide
CID 137286067
2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;trichlorochromium
CID 136664418
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 4-tert-butyl-2-[[(1R,2R)-2-[[5-tert-butyl-3-[(dimethylamino)methyl]-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-6-[(dimethylamino)methyl]phenol?
The IUPAC name of 4-tert-butyl-2-[[(1R,2R)-2-[[5-tert-butyl-3-[(dimethylamino)methyl]-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-6-[(dimethylamino)methyl]phenol (CID 136912073) is 4-tert-butyl-2-[[(1R,2R)-2-[[5-tert-butyl-3-[(dimethylamino)methyl]-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-6-[(dimethylamino)methyl]phenol.
What is the SMILES notation for 4-tert-butyl-2-[[(1R,2R)-2-[[5-tert-butyl-3-[(dimethylamino)methyl]-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-6-[(dimethylamino)methyl]phenol?
The canonical SMILES for 4-tert-butyl-2-[[(1R,2R)-2-[[5-tert-butyl-3-[(dimethylamino)methyl]-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-6-[(dimethylamino)methyl]phenol is CN(C)Cc1cc(C(C)(C)C)cc(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cc(C(C)(C)C)cc(CN(C)C)c2O)c1O.
What is the InChIKey of 4-tert-butyl-2-[[(1R,2R)-2-[[5-tert-butyl-3-[(dimethylamino)methyl]-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-6-[(dimethylamino)methyl]phenol?
The InChIKey is FUAGUNFFKNRPCT-PFYDETBYSA-N. The full InChI is InChI=1S/C34H52N4O2/c1-33(2,3)27-15-23(31(39)25(17-27)21-37(7)8)19-35-29-13-11-12-14-30(29)36-20-24-16-28(34(4,5)6)18-26(32(24)40)22-38(9)10/h15-20,29-30,39-40H,11-14,21-22H2,1-10H3/b35-19+,36-20+/t29-,30-/m1/s1.
What are the key properties of 4-tert-butyl-2-[[(1R,2R)-2-[[5-tert-butyl-3-[(dimethylamino)methyl]-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-6-[(dimethylamino)methyl]phenol?
4-tert-butyl-2-[[(1R,2R)-2-[[5-tert-butyl-3-[(dimethylamino)methyl]-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-6-[(dimethylamino)methyl]phenol has a molecular weight of 548.82 g/mol, XLogP of 6.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[[(1R,2R)-2-[[5-tert-butyl-3-[(dimethylamino)methyl]-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-6-[(dimethylamino)methyl]phenol is sourced from PubChem (CID 136912073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).