4-(3,5-ditert-butyl-4-hydroxyphenyl)-8-octadecylsulfanyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C41H67NO3S — CID 21414167

IUPAC4-(3,5-ditert-butyl-4-hydroxyphenyl)-8-octadecylsulfanyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCCCCCCCCCCCCCCCCCCSC1CC2CC1C1C(=O)N(c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)C(=O)C21
InChIInChI=1S/C41H67NO3S/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-46-34-26-29-25-31(34)36-35(29)38(44)42(39(36)45)30-27-32(40(2,3)4)37(43)33(28-30)41(5,6)7/h27-29,31,34-36,43H,8-26H2,1-7H3
InChIKeyBYNKGVDRLORTOJ-UHFFFAOYSA-N
MW654.06 g/mol
LogP11.50
Rot. Bonds19

About 4-(3,5-ditert-butyl-4-hydroxyphenyl)-8-octadecylsulfanyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

4-(3,5-ditert-butyl-4-hydroxyphenyl)-8-octadecylsulfanyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 21414167) has the molecular formula C41H67NO3S and a molecular weight of 654.06 g/mol. Its IUPAC name is 4-(3,5-ditert-butyl-4-hydroxyphenyl)-8-octadecylsulfanyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name4-(3,5-ditert-butyl-4-hydroxyphenyl)-8-octadecylsulfanyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID21414167
Molecular FormulaC41H67NO3S
Molecular Weight654.06 g/mol
Exact Mass653.48
IUPAC Name4-(3,5-ditert-butyl-4-hydroxyphenyl)-8-octadecylsulfanyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCCCCCCCCCCCCCCCCCCSC1CC2CC1C1C(=O)N(c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)C(=O)C21
InChIInChI=1S/C41H67NO3S/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-46-34-26-29-25-31(34)36-35(29)38(44)42(39(36)45)30-27-32(40(2,3)4)37(43)33(28-30)41(5,6)7/h27-29,31,34-36,43H,8-26H2,1-7H3
InChIKeyBYNKGVDRLORTOJ-UHFFFAOYSA-N
XLogP11.50
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.06
LogP ≤ 511.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-ditert-butyl-4-hydroxyphenyl)-8-octadecylsulfanyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of 4-(3,5-ditert-butyl-4-hydroxyphenyl)-8-octadecylsulfanyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 21414167) is 4-(3,5-ditert-butyl-4-hydroxyphenyl)-8-octadecylsulfanyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for 4-(3,5-ditert-butyl-4-hydroxyphenyl)-8-octadecylsulfanyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for 4-(3,5-ditert-butyl-4-hydroxyphenyl)-8-octadecylsulfanyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is CCCCCCCCCCCCCCCCCCSC1CC2CC1C1C(=O)N(c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)C(=O)C21.
What is the InChIKey of 4-(3,5-ditert-butyl-4-hydroxyphenyl)-8-octadecylsulfanyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is BYNKGVDRLORTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H67NO3S/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-46-34-26-29-25-31(34)36-35(29)38(44)42(39(36)45)30-27-32(40(2,3)4)37(43)33(28-30)41(5,6)7/h27-29,31,34-36,43H,8-26H2,1-7H3.
What are the key properties of 4-(3,5-ditert-butyl-4-hydroxyphenyl)-8-octadecylsulfanyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
4-(3,5-ditert-butyl-4-hydroxyphenyl)-8-octadecylsulfanyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 654.06 g/mol, XLogP of 11.50, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-ditert-butyl-4-hydroxyphenyl)-8-octadecylsulfanyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 21414167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).