5-methyl-2-[[3-propan-2-yl-4-(2,4,6-trimethylanilino)phenyl]-[3-propan-2-yl-4-(2,4,6-trimethylphenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonic acid

C44H50N2O3S — CID 159803394

IUPAC5-methyl-2-[[3-propan-2-yl-4-(2,4,6-trimethylanilino)phenyl]-[3-propan-2-yl-4-(2,4,6-trimethylphenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonic acid
SMILESCc1cc(C)c(/N=C2\C=CC(=C(c3ccc(Nc4c(C)cc(C)cc4C)c(C(C)C)c3)c3ccc(C)cc3S(=O)(=O)O)C=C2C(C)C)c(C)c1
InChIInChI=1S/C44H50N2O3S/c1-25(2)37-23-34(13-16-39(37)45-43-30(8)18-28(6)19-31(43)9)42(36-15-12-27(5)22-41(36)50(47,48)49)35-14-17-40(38(24-35)26(3)4)46-44-32(10)20-29(7)21-33(44)11/h12-26,45H,1-11H3,(H,47,48,49)/b42-35?,46-40+
InChIKeyGQFNFNLZYVJVLS-YIXAYGBOSA-N
MW686.96 g/mol
LogP11.69
Rot. Bonds8

About 5-methyl-2-[[3-propan-2-yl-4-(2,4,6-trimethylanilino)phenyl]-[3-propan-2-yl-4-(2,4,6-trimethylphenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonic acid

5-methyl-2-[[3-propan-2-yl-4-(2,4,6-trimethylanilino)phenyl]-[3-propan-2-yl-4-(2,4,6-trimethylphenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonic acid (PubChem CID 159803394) has the molecular formula C44H50N2O3S and a molecular weight of 686.96 g/mol. Its IUPAC name is 5-methyl-2-[[3-propan-2-yl-4-(2,4,6-trimethylanilino)phenyl]-[3-propan-2-yl-4-(2,4,6-trimethylphenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-methyl-2-[[3-propan-2-yl-4-(2,4,6-trimethylanilino)phenyl]-[3-propan-2-yl-4-(2,4,6-trimethylphenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonic acid
PubChem CID159803394
Molecular FormulaC44H50N2O3S
Molecular Weight686.96 g/mol
Exact Mass686.35
IUPAC Name5-methyl-2-[[3-propan-2-yl-4-(2,4,6-trimethylanilino)phenyl]-[3-propan-2-yl-4-(2,4,6-trimethylphenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonic acid
SMILESCc1cc(C)c(/N=C2\C=CC(=C(c3ccc(Nc4c(C)cc(C)cc4C)c(C(C)C)c3)c3ccc(C)cc3S(=O)(=O)O)C=C2C(C)C)c(C)c1
InChIInChI=1S/C44H50N2O3S/c1-25(2)37-23-34(13-16-39(37)45-43-30(8)18-28(6)19-31(43)9)42(36-15-12-27(5)22-41(36)50(47,48)49)35-14-17-40(38(24-35)26(3)4)46-44-32(10)20-29(7)21-33(44)11/h12-26,45H,1-11H3,(H,47,48,49)/b42-35?,46-40+
InChIKeyGQFNFNLZYVJVLS-YIXAYGBOSA-N
XLogP11.69
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.96
LogP ≤ 511.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 5-methyl-2-[[3-propan-2-yl-4-(2,4,6-trimethylanilino)phenyl]-[3-propan-2-yl-4-(2,4,6-trimethylphenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonic acid 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

3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-5-methyl-2-[[3-propan-2-yl-4-(2,3,4,6-tetramethylanilino)phenyl]-[3-propan-2-yl-4-(2,3,4,6-tetramethylphenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonic acid
CID 158919507
trisodium;3-[4-[(4-amino-2-sulfonatophenyl)-[3-propan-2-yl-4-(2,4,6-trimethylphenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]methyl]-2-propan-2-ylanilino]-2,4,6-trimethylbenzenesulfonate;3-[4-[(4-amino-2-sulfonatophenyl)-[3-propan-2-yl-4-(2,4,6-trimethyl-3-sulfonatophenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]methyl]-2-propan-2-ylanilino]-2,4,6-trimethylbenzenesulfonate
CID 159654183
5-methyl-2-[[3-propan-2-yl-4-(2,3,4,6-tetramethylanilino)phenyl]-[3-propan-2-yl-4-(2,3,4,6-tetramethylphenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]methyl]-3-propylbenzenesulfonate
CID 159094659
4-[4-[[4-(2,6-dimethyl-4-sulfophenyl)imino-3,5-dimethylcyclohexa-2,5-dien-1-ylidene]-(2-sulfophenyl)methyl]-2,6-dimethylanilino]-3,5-dimethylbenzenesulfonic acid
CID 146163096
2-[[3-chloro-4-(2,3,4,6-tetramethylanilino)phenyl]-[3-chloro-4-(2,3,4,6-tetramethylphenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]methyl]-5-methylbenzenesulfonate
CID 152796679
2,4,6-trimethyl-N-(2-propan-2-ylphenyl)aniline
CID 129025660
2-[[3-tert-butyl-4-(2,3,4,6-tetramethylanilino)phenyl]-[3-tert-butyl-4-(2,3,4,6-tetramethylphenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]methyl]-5-methylbenzenesulfonate
CID 161152131
2-(1-hydroxyethyl)-5-methylbenzenesulfonic acid
CID 141431944
2-[(Z)-(4-hydroxy-3-propan-2-ylphenyl)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid
CID 134067323
2-methoxycarbonyl-5-methylbenzenesulfonic acid
CID 18961558
2-isocyanato-3,5-dimethylbenzenesulfonic acid
CID 169355732
2-[bis[2-methyl-4-(2,4,6-trimethylanilino)phenyl]methyl]benzenesulfonic acid
CID 126765567

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[[3-propan-2-yl-4-(2,4,6-trimethylanilino)phenyl]-[3-propan-2-yl-4-(2,4,6-trimethylphenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonic acid?
The IUPAC name of 5-methyl-2-[[3-propan-2-yl-4-(2,4,6-trimethylanilino)phenyl]-[3-propan-2-yl-4-(2,4,6-trimethylphenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonic acid (CID 159803394) is 5-methyl-2-[[3-propan-2-yl-4-(2,4,6-trimethylanilino)phenyl]-[3-propan-2-yl-4-(2,4,6-trimethylphenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonic acid.
What is the SMILES notation for 5-methyl-2-[[3-propan-2-yl-4-(2,4,6-trimethylanilino)phenyl]-[3-propan-2-yl-4-(2,4,6-trimethylphenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonic acid?
The canonical SMILES for 5-methyl-2-[[3-propan-2-yl-4-(2,4,6-trimethylanilino)phenyl]-[3-propan-2-yl-4-(2,4,6-trimethylphenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonic acid is Cc1cc(C)c(/N=C2\C=CC(=C(c3ccc(Nc4c(C)cc(C)cc4C)c(C(C)C)c3)c3ccc(C)cc3S(=O)(=O)O)C=C2C(C)C)c(C)c1.
What is the InChIKey of 5-methyl-2-[[3-propan-2-yl-4-(2,4,6-trimethylanilino)phenyl]-[3-propan-2-yl-4-(2,4,6-trimethylphenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonic acid?
The InChIKey is GQFNFNLZYVJVLS-YIXAYGBOSA-N. The full InChI is InChI=1S/C44H50N2O3S/c1-25(2)37-23-34(13-16-39(37)45-43-30(8)18-28(6)19-31(43)9)42(36-15-12-27(5)22-41(36)50(47,48)49)35-14-17-40(38(24-35)26(3)4)46-44-32(10)20-29(7)21-33(44)11/h12-26,45H,1-11H3,(H,47,48,49)/b42-35?,46-40+.
What are the key properties of 5-methyl-2-[[3-propan-2-yl-4-(2,4,6-trimethylanilino)phenyl]-[3-propan-2-yl-4-(2,4,6-trimethylphenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonic acid?
5-methyl-2-[[3-propan-2-yl-4-(2,4,6-trimethylanilino)phenyl]-[3-propan-2-yl-4-(2,4,6-trimethylphenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonic acid has a molecular weight of 686.96 g/mol, XLogP of 11.69, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[[3-propan-2-yl-4-(2,4,6-trimethylanilino)phenyl]-[3-propan-2-yl-4-(2,4,6-trimethylphenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonic acid is sourced from PubChem (CID 159803394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).