4-[bis[4-(3-acetyl-2,4,6-trimethylanilino)phenyl]methyl]benzene-1,3-disulfonic acid

C41H42N2O8S2 — CID 126765558

IUPAC4-[bis[4-(3-acetyl-2,4,6-trimethylanilino)phenyl]methyl]benzene-1,3-disulfonic acid
SMILESCC(=O)c1c(C)cc(C)c(Nc2ccc(C(c3ccc(Nc4c(C)cc(C)c(C(C)=O)c4C)cc3)c3ccc(S(=O)(=O)O)cc3S(=O)(=O)O)cc2)c1C
InChIInChI=1S/C41H42N2O8S2/c1-22-19-24(3)40(26(5)37(22)28(7)44)42-32-13-9-30(10-14-32)39(35-18-17-34(52(46,47)48)21-36(35)53(49,50)51)31-11-15-33(16-12-31)43-41-25(4)20-23(2)38(27(41)6)29(8)45/h9-21,39,42-43H,1-8H3,(H,46,47,48)(H,49,50,51)
InChIKeyRYUDCJJERODWQR-UHFFFAOYSA-N
MW754.93 g/mol
LogP9.10
Rot. Bonds11

About 4-[bis[4-(3-acetyl-2,4,6-trimethylanilino)phenyl]methyl]benzene-1,3-disulfonic acid

4-[bis[4-(3-acetyl-2,4,6-trimethylanilino)phenyl]methyl]benzene-1,3-disulfonic acid (PubChem CID 126765558) has the molecular formula C41H42N2O8S2 and a molecular weight of 754.93 g/mol. Its IUPAC name is 4-[bis[4-(3-acetyl-2,4,6-trimethylanilino)phenyl]methyl]benzene-1,3-disulfonic acid.

Molecular Properties

Compound Name4-[bis[4-(3-acetyl-2,4,6-trimethylanilino)phenyl]methyl]benzene-1,3-disulfonic acid
PubChem CID126765558
Molecular FormulaC41H42N2O8S2
Molecular Weight754.93 g/mol
Exact Mass754.24
IUPAC Name4-[bis[4-(3-acetyl-2,4,6-trimethylanilino)phenyl]methyl]benzene-1,3-disulfonic acid
SMILESCC(=O)c1c(C)cc(C)c(Nc2ccc(C(c3ccc(Nc4c(C)cc(C)c(C(C)=O)c4C)cc3)c3ccc(S(=O)(=O)O)cc3S(=O)(=O)O)cc2)c1C
InChIInChI=1S/C41H42N2O8S2/c1-22-19-24(3)40(26(5)37(22)28(7)44)42-32-13-9-30(10-14-32)39(35-18-17-34(52(46,47)48)21-36(35)53(49,50)51)31-11-15-33(16-12-31)43-41-25(4)20-23(2)38(27(41)6)29(8)45/h9-21,39,42-43H,1-8H3,(H,46,47,48)(H,49,50,51)
InChIKeyRYUDCJJERODWQR-UHFFFAOYSA-N
XLogP9.10
TPSA166.94 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.93
LogP ≤ 59.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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[4-[2,4,6-trimethyl-3-[(2,2,6,6-tetramethylpiperidine-4-carbonyl)amino]anilino]phenyl]methyl]benzene-1,3-disulfonic acid
CID 129025645
5-[(2,4-disulfophenyl)-[4-(3-methoxy-2,4,6-trimethylanilino)phenyl]methyl]-2-(2,3,4,6-tetramethylanilino)benzoic acid
CID 135253964
4-[bis[2-methoxy-4-(2,4,6-trimethylanilino)phenyl]methyl]benzene-1,3-disulfonic acid
CID 135250908
4-[bis[4-(3-acetamido-2,4,6-trimethylanilino)phenyl]methyl]benzene-1,3-disulfonic acid
CID 157208643
4-[bis[4-(dimethylamino)phenyl]methyl]benzene-1,3-disulfonic acid
CID 21116424
2-[bis[2-methyl-4-(2,4,6-trimethylanilino)phenyl]methyl]benzenesulfonic acid
CID 126765567
acetamide;4-methyl-3-methylsulfonylbenzenesulfonic acid
CID 174526101
4-[2,7-bis(2,6-dimethylanilino)xanthen-10-ium-9-yl]benzene-1,3-disulfonic acid
CID 58942415
4-(1-bromo-2,2-dimethylpropyl)benzene-1,3-disulfonic acid
CID 87765653
4-acetamidobenzenesulfonic acid chloride
CID 53446633
5-methyl-4-(methylamino)benzene-1,3-disulfonic acid
CID 123727868
trisodium;3-benzyl-2,4,6-trimethylaniline;2-(3-benzyl-2,4,6-trimethylphenyl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;4-[bis[4-[3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2,4,6-trimethylanilino]phenyl]methyl]benzene-1,3-disulfonic acid;3,5-ditert-butyl-4-hydroxybenzoyl chloride;4-[[4-[3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2,4,6-trimethylanilino]phenyl]-[4-[3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2,4,6-trimethylphenyl]azaniumylidenecyclohexa-2,5-dien-1-ylidene]methyl]benzene-1,3-disulfonate;4-formylbenzene-1,3-disulfonate;methane;methanol;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione
CID 162152174

Frequently Asked Questions

What is the IUPAC name of 4-[bis[4-(3-acetyl-2,4,6-trimethylanilino)phenyl]methyl]benzene-1,3-disulfonic acid?
The IUPAC name of 4-[bis[4-(3-acetyl-2,4,6-trimethylanilino)phenyl]methyl]benzene-1,3-disulfonic acid (CID 126765558) is 4-[bis[4-(3-acetyl-2,4,6-trimethylanilino)phenyl]methyl]benzene-1,3-disulfonic acid.
What is the SMILES notation for 4-[bis[4-(3-acetyl-2,4,6-trimethylanilino)phenyl]methyl]benzene-1,3-disulfonic acid?
The canonical SMILES for 4-[bis[4-(3-acetyl-2,4,6-trimethylanilino)phenyl]methyl]benzene-1,3-disulfonic acid is CC(=O)c1c(C)cc(C)c(Nc2ccc(C(c3ccc(Nc4c(C)cc(C)c(C(C)=O)c4C)cc3)c3ccc(S(=O)(=O)O)cc3S(=O)(=O)O)cc2)c1C.
What is the InChIKey of 4-[bis[4-(3-acetyl-2,4,6-trimethylanilino)phenyl]methyl]benzene-1,3-disulfonic acid?
The InChIKey is RYUDCJJERODWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42N2O8S2/c1-22-19-24(3)40(26(5)37(22)28(7)44)42-32-13-9-30(10-14-32)39(35-18-17-34(52(46,47)48)21-36(35)53(49,50)51)31-11-15-33(16-12-31)43-41-25(4)20-23(2)38(27(41)6)29(8)45/h9-21,39,42-43H,1-8H3,(H,46,47,48)(H,49,50,51).
What are the key properties of 4-[bis[4-(3-acetyl-2,4,6-trimethylanilino)phenyl]methyl]benzene-1,3-disulfonic acid?
4-[bis[4-(3-acetyl-2,4,6-trimethylanilino)phenyl]methyl]benzene-1,3-disulfonic acid has a molecular weight of 754.93 g/mol, XLogP of 9.10, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis[4-(3-acetyl-2,4,6-trimethylanilino)phenyl]methyl]benzene-1,3-disulfonic acid is sourced from PubChem (CID 126765558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).