2-[bis[2-methyl-4-(2,4,6-trimethylanilino)phenyl]methyl]benzenesulfonic acid

C39H42N2O3S — CID 126765567

IUPAC2-[bis[2-methyl-4-(2,4,6-trimethylanilino)phenyl]methyl]benzenesulfonic acid
SMILESCc1cc(C)c(Nc2ccc(C(c3ccc(Nc4c(C)cc(C)cc4C)cc3C)c3ccccc3S(=O)(=O)O)c(C)c2)c(C)c1
InChIInChI=1S/C39H42N2O3S/c1-23-17-27(5)38(28(6)18-23)40-31-13-15-33(25(3)21-31)37(35-11-9-10-12-36(35)45(42,43)44)34-16-14-32(22-26(34)4)41-39-29(7)19-24(2)20-30(39)8/h9-22,37,40-41H,1-8H3,(H,42,43,44)
InChIKeyOVKVJDPSIXYRGD-UHFFFAOYSA-N
MW618.84 g/mol
LogP10.07
Rot. Bonds8

About 2-[bis[2-methyl-4-(2,4,6-trimethylanilino)phenyl]methyl]benzenesulfonic acid

2-[bis[2-methyl-4-(2,4,6-trimethylanilino)phenyl]methyl]benzenesulfonic acid (PubChem CID 126765567) has the molecular formula C39H42N2O3S and a molecular weight of 618.84 g/mol. Its IUPAC name is 2-[bis[2-methyl-4-(2,4,6-trimethylanilino)phenyl]methyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[bis[2-methyl-4-(2,4,6-trimethylanilino)phenyl]methyl]benzenesulfonic acid
PubChem CID126765567
Molecular FormulaC39H42N2O3S
Molecular Weight618.84 g/mol
Exact Mass618.29
IUPAC Name2-[bis[2-methyl-4-(2,4,6-trimethylanilino)phenyl]methyl]benzenesulfonic acid
SMILESCc1cc(C)c(Nc2ccc(C(c3ccc(Nc4c(C)cc(C)cc4C)cc3C)c3ccccc3S(=O)(=O)O)c(C)c2)c(C)c1
InChIInChI=1S/C39H42N2O3S/c1-23-17-27(5)38(28(6)18-23)40-31-13-15-33(25(3)21-31)37(35-11-9-10-12-36(35)45(42,43)44)34-16-14-32(22-26(34)4)41-39-29(7)19-24(2)20-30(39)8/h9-22,37,40-41H,1-8H3,(H,42,43,44)
InChIKeyOVKVJDPSIXYRGD-UHFFFAOYSA-N
XLogP10.07
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.84
LogP ≤ 510.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

4-[bis[2-methoxy-4-(2,4,6-trimethylanilino)phenyl]methyl]benzene-1,3-disulfonic acid
CID 135250908
2-propan-2-ylbenzenesulfonic acid;toluene
CID 159050297
2-chloro-3-(2,4,6-trimethylanilino)naphthalene-1,4-dione
CID 3460836
4-[2,7-bis(2,6-dimethylanilino)xanthen-10-ium-9-yl]benzene-1,3-disulfonic acid
CID 58942415
2-[(3E)-3-(3,4-dihydroxybutylidene)-6-(2,4,6-trimethylanilino)xanthen-9-yl]benzenesulfonic acid
CID 157278366
2-[[[(2S)-3-methyl-1-(2,4,6-trimethylanilino)butan-2-yl]amino]methyl]benzenesulfonic acid
CID 138965583
4-[bis[4-(3-acetyl-2,4,6-trimethylanilino)phenyl]methyl]benzene-1,3-disulfonic acid
CID 126765558
2-methyl-5-(2,4,6-trimethylanilino)benzoic acid
CID 155290586
2-methylbenzenesulfonic acid
CID 6925
2,4,6-trimethyl-N-(2-propan-2-ylphenyl)aniline
CID 129025660
N-[4-(2,4,6-trimethylanilino)phenyl]propane-1-sulfonamide
CID 112986671
2-[bis[4-[(2,6-dimethylphenyl)methyl]phenyl]methyl]benzenesulfonic acid
CID 159114903

Frequently Asked Questions

What is the IUPAC name of 2-[bis[2-methyl-4-(2,4,6-trimethylanilino)phenyl]methyl]benzenesulfonic acid?
The IUPAC name of 2-[bis[2-methyl-4-(2,4,6-trimethylanilino)phenyl]methyl]benzenesulfonic acid (CID 126765567) is 2-[bis[2-methyl-4-(2,4,6-trimethylanilino)phenyl]methyl]benzenesulfonic acid.
What is the SMILES notation for 2-[bis[2-methyl-4-(2,4,6-trimethylanilino)phenyl]methyl]benzenesulfonic acid?
The canonical SMILES for 2-[bis[2-methyl-4-(2,4,6-trimethylanilino)phenyl]methyl]benzenesulfonic acid is Cc1cc(C)c(Nc2ccc(C(c3ccc(Nc4c(C)cc(C)cc4C)cc3C)c3ccccc3S(=O)(=O)O)c(C)c2)c(C)c1.
What is the InChIKey of 2-[bis[2-methyl-4-(2,4,6-trimethylanilino)phenyl]methyl]benzenesulfonic acid?
The InChIKey is OVKVJDPSIXYRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N2O3S/c1-23-17-27(5)38(28(6)18-23)40-31-13-15-33(25(3)21-31)37(35-11-9-10-12-36(35)45(42,43)44)34-16-14-32(22-26(34)4)41-39-29(7)19-24(2)20-30(39)8/h9-22,37,40-41H,1-8H3,(H,42,43,44).
What are the key properties of 2-[bis[2-methyl-4-(2,4,6-trimethylanilino)phenyl]methyl]benzenesulfonic acid?
2-[bis[2-methyl-4-(2,4,6-trimethylanilino)phenyl]methyl]benzenesulfonic acid has a molecular weight of 618.84 g/mol, XLogP of 10.07, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[2-methyl-4-(2,4,6-trimethylanilino)phenyl]methyl]benzenesulfonic acid is sourced from PubChem (CID 126765567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).