1-N,2-N-bis[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-1-N,2-N-dioctadecylbenzene-1,2-disulfonamide

C68H116N2O6S2 — CID 23452828

IUPAC1-N,2-N-bis[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-1-N,2-N-dioctadecylbenzene-1,2-disulfonamide
SMILESCCCCCCCCCCCCCCCCCCN(Cc1c(C)cc(C(C)(C)C)c(O)c1C)S(=O)(=O)c1ccccc1S(=O)(=O)N(CCCCCCCCCCCCCCCCCC)Cc1c(C)cc(C(C)(C)C)c(O)c1C
InChIInChI=1S/C68H116N2O6S2/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-45-49-69(53-59-55(3)51-61(67(7,8)9)65(71)57(59)5)77(73,74)63-47-43-44-48-64(63)78(75,76)70(54-60-56(4)52-62(68(10,11)12)66(72)58(60)6)50-46-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h43-44,47-48,51-52,71-72H,13-42,45-46,49-50,53-54H2,1-12H3
InChIKeyPTSJFXMJWHVTSW-UHFFFAOYSA-N
MW1121.82 g/mol
LogP19.83
Rot. Bonds42

About 1-N,2-N-bis[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-1-N,2-N-dioctadecylbenzene-1,2-disulfonamide

1-N,2-N-bis[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-1-N,2-N-dioctadecylbenzene-1,2-disulfonamide (PubChem CID 23452828) has the molecular formula C68H116N2O6S2 and a molecular weight of 1121.82 g/mol. Its IUPAC name is 1-N,2-N-bis[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-1-N,2-N-dioctadecylbenzene-1,2-disulfonamide.

Molecular Properties

Compound Name1-N,2-N-bis[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-1-N,2-N-dioctadecylbenzene-1,2-disulfonamide
PubChem CID23452828
Molecular FormulaC68H116N2O6S2
Molecular Weight1121.82 g/mol
Exact Mass1120.83
IUPAC Name1-N,2-N-bis[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-1-N,2-N-dioctadecylbenzene-1,2-disulfonamide
SMILESCCCCCCCCCCCCCCCCCCN(Cc1c(C)cc(C(C)(C)C)c(O)c1C)S(=O)(=O)c1ccccc1S(=O)(=O)N(CCCCCCCCCCCCCCCCCC)Cc1c(C)cc(C(C)(C)C)c(O)c1C
InChIInChI=1S/C68H116N2O6S2/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-45-49-69(53-59-55(3)51-61(67(7,8)9)65(71)57(59)5)77(73,74)63-47-43-44-48-64(63)78(75,76)70(54-60-56(4)52-62(68(10,11)12)66(72)58(60)6)50-46-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h43-44,47-48,51-52,71-72H,13-42,45-46,49-50,53-54H2,1-12H3
InChIKeyPTSJFXMJWHVTSW-UHFFFAOYSA-N
XLogP19.83
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001121.82
LogP ≤ 519.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-N,2-N-bis[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-1-N,2-N-dioctadecylbenzene-1,2-disulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl dodecanoate
CID 86734281
(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl-octadecoxyphosphinic acid
CID 174952166
3-(5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)-N-methyl-N-tetracosylpropanamide
CID 54302474
N-benzyl-3,4-dihydroxy-N-octylbenzenesulfonamide
CID 59350324
(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methylphosphonic acid
CID 21311773
6-tert-butyl-2,4-dimethyl-3-(methylaminomethyl)phenol
CID 20574810
6-tert-butyl-3-methyl-2,4-dioctylphenol
CID 139902763
N,N-dihexyl-2,4,6-trimethylbenzenesulfonamide
CID 19682365
4-tert-butyl-2,3-dioctadecylphenol
CID 22446922
2,3-dimethylbenzenesulfonic acid;heptane
CID 175269742
(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl 2-(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)acetate
CID 140981053

Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-bis[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-1-N,2-N-dioctadecylbenzene-1,2-disulfonamide?
The IUPAC name of 1-N,2-N-bis[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-1-N,2-N-dioctadecylbenzene-1,2-disulfonamide (CID 23452828) is 1-N,2-N-bis[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-1-N,2-N-dioctadecylbenzene-1,2-disulfonamide.
What is the SMILES notation for 1-N,2-N-bis[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-1-N,2-N-dioctadecylbenzene-1,2-disulfonamide?
The canonical SMILES for 1-N,2-N-bis[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-1-N,2-N-dioctadecylbenzene-1,2-disulfonamide is CCCCCCCCCCCCCCCCCCN(Cc1c(C)cc(C(C)(C)C)c(O)c1C)S(=O)(=O)c1ccccc1S(=O)(=O)N(CCCCCCCCCCCCCCCCCC)Cc1c(C)cc(C(C)(C)C)c(O)c1C.
What is the InChIKey of 1-N,2-N-bis[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-1-N,2-N-dioctadecylbenzene-1,2-disulfonamide?
The InChIKey is PTSJFXMJWHVTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H116N2O6S2/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-45-49-69(53-59-55(3)51-61(67(7,8)9)65(71)57(59)5)77(73,74)63-47-43-44-48-64(63)78(75,76)70(54-60-56(4)52-62(68(10,11)12)66(72)58(60)6)50-46-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h43-44,47-48,51-52,71-72H,13-42,45-46,49-50,53-54H2,1-12H3.
What are the key properties of 1-N,2-N-bis[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-1-N,2-N-dioctadecylbenzene-1,2-disulfonamide?
1-N,2-N-bis[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-1-N,2-N-dioctadecylbenzene-1,2-disulfonamide has a molecular weight of 1121.82 g/mol, XLogP of 19.83, 42 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N-bis[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-1-N,2-N-dioctadecylbenzene-1,2-disulfonamide is sourced from PubChem (CID 23452828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).