2-tert-butyl-6-[[(1R,2R)-2-[[3-tert-butyl-2-hydroxy-5-[2-(2-hydroxyethylsulfanyl)ethyl]phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-[2-(2-hydroxyethylsulfanyl)ethyl]phenol

C36H54N2O4S2 — CID 136774042

IUPAC2-tert-butyl-6-[[(1R,2R)-2-[[3-tert-butyl-2-hydroxy-5-[2-(2-hydroxyethylsulfanyl)ethyl]phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-[2-(2-hydroxyethylsulfanyl)ethyl]phenol
SMILESCC(C)(C)c1cc(CCSCCO)cc(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cc(CCSCCO)cc(C(C)(C)C)c2O)c1O
InChIInChI=1S/C36H54N2O4S2/c1-35(2,3)29-21-25(11-15-43-17-13-39)19-27(33(29)41)23-37-31-9-7-8-10-32(31)38-24-28-20-26(12-16-44-18-14-40)22-30(34(28)42)36(4,5)6/h19-24,31-32,39-42H,7-18H2,1-6H3/b37-23+,38-24+/t31-,32-/m1/s1
InChIKeyXLOMPEBJJAYYSZ-RQUCIVCISA-N
MW642.97 g/mol
LogP7.08
Rot. Bonds14

About 2-tert-butyl-6-[[(1R,2R)-2-[[3-tert-butyl-2-hydroxy-5-[2-(2-hydroxyethylsulfanyl)ethyl]phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-[2-(2-hydroxyethylsulfanyl)ethyl]phenol

2-tert-butyl-6-[[(1R,2R)-2-[[3-tert-butyl-2-hydroxy-5-[2-(2-hydroxyethylsulfanyl)ethyl]phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-[2-(2-hydroxyethylsulfanyl)ethyl]phenol (PubChem CID 136774042) has the molecular formula C36H54N2O4S2 and a molecular weight of 642.97 g/mol. Its IUPAC name is 2-tert-butyl-6-[[(1R,2R)-2-[[3-tert-butyl-2-hydroxy-5-[2-(2-hydroxyethylsulfanyl)ethyl]phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-[2-(2-hydroxyethylsulfanyl)ethyl]phenol.

Molecular Properties

Compound Name2-tert-butyl-6-[[(1R,2R)-2-[[3-tert-butyl-2-hydroxy-5-[2-(2-hydroxyethylsulfanyl)ethyl]phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-[2-(2-hydroxyethylsulfanyl)ethyl]phenol
PubChem CID136774042
Molecular FormulaC36H54N2O4S2
Molecular Weight642.97 g/mol
Exact Mass642.35
IUPAC Name2-tert-butyl-6-[[(1R,2R)-2-[[3-tert-butyl-2-hydroxy-5-[2-(2-hydroxyethylsulfanyl)ethyl]phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-[2-(2-hydroxyethylsulfanyl)ethyl]phenol
SMILESCC(C)(C)c1cc(CCSCCO)cc(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cc(CCSCCO)cc(C(C)(C)C)c2O)c1O
InChIInChI=1S/C36H54N2O4S2/c1-35(2,3)29-21-25(11-15-43-17-13-39)19-27(33(29)41)23-37-31-9-7-8-10-32(31)38-24-28-20-26(12-16-44-18-14-40)22-30(34(28)42)36(4,5)6/h19-24,31-32,39-42H,7-18H2,1-6H3/b37-23+,38-24+/t31-,32-/m1/s1
InChIKeyXLOMPEBJJAYYSZ-RQUCIVCISA-N
XLogP7.08
TPSA105.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.97
LogP ≤ 57.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[[(1R,2R)-2-[[3-tert-butyl-2-hydroxy-5-[2-(2-hydroxyethylsulfanyl)ethyl]phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-[2-(2-hydroxyethylsulfanyl)ethyl]phenol?
The IUPAC name of 2-tert-butyl-6-[[(1R,2R)-2-[[3-tert-butyl-2-hydroxy-5-[2-(2-hydroxyethylsulfanyl)ethyl]phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-[2-(2-hydroxyethylsulfanyl)ethyl]phenol (CID 136774042) is 2-tert-butyl-6-[[(1R,2R)-2-[[3-tert-butyl-2-hydroxy-5-[2-(2-hydroxyethylsulfanyl)ethyl]phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-[2-(2-hydroxyethylsulfanyl)ethyl]phenol.
What is the SMILES notation for 2-tert-butyl-6-[[(1R,2R)-2-[[3-tert-butyl-2-hydroxy-5-[2-(2-hydroxyethylsulfanyl)ethyl]phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-[2-(2-hydroxyethylsulfanyl)ethyl]phenol?
The canonical SMILES for 2-tert-butyl-6-[[(1R,2R)-2-[[3-tert-butyl-2-hydroxy-5-[2-(2-hydroxyethylsulfanyl)ethyl]phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-[2-(2-hydroxyethylsulfanyl)ethyl]phenol is CC(C)(C)c1cc(CCSCCO)cc(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cc(CCSCCO)cc(C(C)(C)C)c2O)c1O.
What is the InChIKey of 2-tert-butyl-6-[[(1R,2R)-2-[[3-tert-butyl-2-hydroxy-5-[2-(2-hydroxyethylsulfanyl)ethyl]phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-[2-(2-hydroxyethylsulfanyl)ethyl]phenol?
The InChIKey is XLOMPEBJJAYYSZ-RQUCIVCISA-N. The full InChI is InChI=1S/C36H54N2O4S2/c1-35(2,3)29-21-25(11-15-43-17-13-39)19-27(33(29)41)23-37-31-9-7-8-10-32(31)38-24-28-20-26(12-16-44-18-14-40)22-30(34(28)42)36(4,5)6/h19-24,31-32,39-42H,7-18H2,1-6H3/b37-23+,38-24+/t31-,32-/m1/s1.
What are the key properties of 2-tert-butyl-6-[[(1R,2R)-2-[[3-tert-butyl-2-hydroxy-5-[2-(2-hydroxyethylsulfanyl)ethyl]phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-[2-(2-hydroxyethylsulfanyl)ethyl]phenol?
2-tert-butyl-6-[[(1R,2R)-2-[[3-tert-butyl-2-hydroxy-5-[2-(2-hydroxyethylsulfanyl)ethyl]phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-[2-(2-hydroxyethylsulfanyl)ethyl]phenol has a molecular weight of 642.97 g/mol, XLogP of 7.08, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[[(1R,2R)-2-[[3-tert-butyl-2-hydroxy-5-[2-(2-hydroxyethylsulfanyl)ethyl]phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-[2-(2-hydroxyethylsulfanyl)ethyl]phenol is sourced from PubChem (CID 136774042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).