N-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-4-[4-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl-octadecylsulfamoyl]phenyl]-N-octadecylbenzenesulfonamide

C74H120N2O6S2 — CID 23452842

IUPACN-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-4-[4-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl-octadecylsulfamoyl]phenyl]-N-octadecylbenzenesulfonamide
SMILESCCCCCCCCCCCCCCCCCCN(Cc1c(C)cc(C(C)(C)C)c(O)c1C)S(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)N(CCCCCCCCCCCCCCCCCC)Cc3c(C)cc(C(C)(C)C)c(O)c3C)cc2)cc1
InChIInChI=1S/C74H120N2O6S2/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-53-75(57-67-59(3)55-69(73(7,8)9)71(77)61(67)5)83(79,80)65-49-45-63(46-50-65)64-47-51-66(52-48-64)84(81,82)76(58-68-60(4)56-70(74(10,11)12)72(78)62(68)6)54-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h45-52,55-56,77-78H,13-44,53-54,57-58H2,1-12H3
InChIKeyDIOYDVBGCDUWHE-UHFFFAOYSA-N
MW1197.92 g/mol
LogP21.50
Rot. Bonds43

About N-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-4-[4-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl-octadecylsulfamoyl]phenyl]-N-octadecylbenzenesulfonamide

N-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-4-[4-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl-octadecylsulfamoyl]phenyl]-N-octadecylbenzenesulfonamide (PubChem CID 23452842) has the molecular formula C74H120N2O6S2 and a molecular weight of 1197.92 g/mol. Its IUPAC name is N-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-4-[4-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl-octadecylsulfamoyl]phenyl]-N-octadecylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-4-[4-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl-octadecylsulfamoyl]phenyl]-N-octadecylbenzenesulfonamide
PubChem CID23452842
Molecular FormulaC74H120N2O6S2
Molecular Weight1197.92 g/mol
Exact Mass1196.86
IUPAC NameN-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-4-[4-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl-octadecylsulfamoyl]phenyl]-N-octadecylbenzenesulfonamide
SMILESCCCCCCCCCCCCCCCCCCN(Cc1c(C)cc(C(C)(C)C)c(O)c1C)S(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)N(CCCCCCCCCCCCCCCCCC)Cc3c(C)cc(C(C)(C)C)c(O)c3C)cc2)cc1
InChIInChI=1S/C74H120N2O6S2/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-53-75(57-67-59(3)55-69(73(7,8)9)71(77)61(67)5)83(79,80)65-49-45-63(46-50-65)64-47-51-66(52-48-64)84(81,82)76(58-68-60(4)56-70(74(10,11)12)72(78)62(68)6)54-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h45-52,55-56,77-78H,13-44,53-54,57-58H2,1-12H3
InChIKeyDIOYDVBGCDUWHE-UHFFFAOYSA-N
XLogP21.50
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds43
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001197.92
LogP ≤ 521.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-4-[4-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl-octadecylsulfamoyl]phenyl]-N-octadecylbenzenesulfonamide?
The IUPAC name of N-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-4-[4-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl-octadecylsulfamoyl]phenyl]-N-octadecylbenzenesulfonamide (CID 23452842) is N-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-4-[4-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl-octadecylsulfamoyl]phenyl]-N-octadecylbenzenesulfonamide.
What is the SMILES notation for N-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-4-[4-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl-octadecylsulfamoyl]phenyl]-N-octadecylbenzenesulfonamide?
The canonical SMILES for N-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-4-[4-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl-octadecylsulfamoyl]phenyl]-N-octadecylbenzenesulfonamide is CCCCCCCCCCCCCCCCCCN(Cc1c(C)cc(C(C)(C)C)c(O)c1C)S(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)N(CCCCCCCCCCCCCCCCCC)Cc3c(C)cc(C(C)(C)C)c(O)c3C)cc2)cc1.
What is the InChIKey of N-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-4-[4-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl-octadecylsulfamoyl]phenyl]-N-octadecylbenzenesulfonamide?
The InChIKey is DIOYDVBGCDUWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H120N2O6S2/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-53-75(57-67-59(3)55-69(73(7,8)9)71(77)61(67)5)83(79,80)65-49-45-63(46-50-65)64-47-51-66(52-48-64)84(81,82)76(58-68-60(4)56-70(74(10,11)12)72(78)62(68)6)54-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h45-52,55-56,77-78H,13-44,53-54,57-58H2,1-12H3.
What are the key properties of N-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-4-[4-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl-octadecylsulfamoyl]phenyl]-N-octadecylbenzenesulfonamide?
N-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-4-[4-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl-octadecylsulfamoyl]phenyl]-N-octadecylbenzenesulfonamide has a molecular weight of 1197.92 g/mol, XLogP of 21.50, 43 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-4-[4-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl-octadecylsulfamoyl]phenyl]-N-octadecylbenzenesulfonamide is sourced from PubChem (CID 23452842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).