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

C39H42N2O8S2 — CID 135250908

IUPAC4-[bis[2-methoxy-4-(2,4,6-trimethylanilino)phenyl]methyl]benzene-1,3-disulfonic acid
SMILESCOc1cc(Nc2c(C)cc(C)cc2C)ccc1C(c1ccc(Nc2c(C)cc(C)cc2C)cc1OC)c1ccc(S(=O)(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C39H42N2O8S2/c1-22-15-24(3)38(25(4)16-22)40-28-9-12-31(34(19-28)48-7)37(33-14-11-30(50(42,43)44)21-36(33)51(45,46)47)32-13-10-29(20-35(32)49-8)41-39-26(5)17-23(2)18-27(39)6/h9-21,37,40-41H,1-8H3,(H,42,43,44)(H,45,46,47)
InChIKeyCHGVPBNZCCHMRV-UHFFFAOYSA-N
MW730.90 g/mol
LogP8.72
Rot. Bonds11

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

4-[bis[2-methoxy-4-(2,4,6-trimethylanilino)phenyl]methyl]benzene-1,3-disulfonic acid (PubChem CID 135250908) has the molecular formula C39H42N2O8S2 and a molecular weight of 730.90 g/mol. Its IUPAC name is 4-[bis[2-methoxy-4-(2,4,6-trimethylanilino)phenyl]methyl]benzene-1,3-disulfonic acid.

Molecular Properties

Compound Name4-[bis[2-methoxy-4-(2,4,6-trimethylanilino)phenyl]methyl]benzene-1,3-disulfonic acid
PubChem CID135250908
Molecular FormulaC39H42N2O8S2
Molecular Weight730.90 g/mol
Exact Mass730.24
IUPAC Name4-[bis[2-methoxy-4-(2,4,6-trimethylanilino)phenyl]methyl]benzene-1,3-disulfonic acid
SMILESCOc1cc(Nc2c(C)cc(C)cc2C)ccc1C(c1ccc(Nc2c(C)cc(C)cc2C)cc1OC)c1ccc(S(=O)(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C39H42N2O8S2/c1-22-15-24(3)38(25(4)16-22)40-28-9-12-31(34(19-28)48-7)37(33-14-11-30(50(42,43)44)21-36(33)51(45,46)47)32-13-10-29(20-35(32)49-8)41-39-26(5)17-23(2)18-27(39)6/h9-21,37,40-41H,1-8H3,(H,42,43,44)(H,45,46,47)
InChIKeyCHGVPBNZCCHMRV-UHFFFAOYSA-N
XLogP8.72
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.90
LogP ≤ 58.72
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

2-[bis[2-methyl-4-(2,4,6-trimethylanilino)phenyl]methyl]benzenesulfonic acid
CID 126765567
4-[bis[2-methoxy-4-[(4-nitrophenyl)methylamino]phenyl]methyl]benzene-1,3-disulfonic acid
CID 135250892
4-[bis[4-(3-acetyl-2,4,6-trimethylanilino)phenyl]methyl]benzene-1,3-disulfonic acid
CID 126765558
5-[(2,4-disulfophenyl)-[4-(3-methoxy-2,4,6-trimethylanilino)phenyl]methyl]-2-(2,3,4,6-tetramethylanilino)benzoic acid
CID 135253964
4-methoxybenzene-1,3-disulfonic acid
CID 54483925
3-methoxy-4-methyl-N-phenylaniline;4-methylbenzenesulfonic acid
CID 91301925
4-[2,7-bis(2,6-dimethylanilino)xanthen-10-ium-9-yl]benzene-1,3-disulfonic acid
CID 58942415
5-methoxy-2-methyl-4-[2-(4-sulfophenyl)hydrazinyl]benzenesulfonic acid
CID 87134780
6-(4-amino-3-methoxyanilino)naphthalene-2-sulfonic acid
CID 143837185
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
sodium 4-[bis[2-methoxy-4-[(4-nitrophenyl)methylamino]phenyl]methyl]benzene-1,3-disulfonate
CID 140890117
4-[bis[4-(dimethylamino)phenyl]methyl]benzene-1,3-disulfonic acid
CID 21116424

Frequently Asked Questions

What is the IUPAC name of 4-[bis[2-methoxy-4-(2,4,6-trimethylanilino)phenyl]methyl]benzene-1,3-disulfonic acid?
The IUPAC name of 4-[bis[2-methoxy-4-(2,4,6-trimethylanilino)phenyl]methyl]benzene-1,3-disulfonic acid (CID 135250908) is 4-[bis[2-methoxy-4-(2,4,6-trimethylanilino)phenyl]methyl]benzene-1,3-disulfonic acid.
What is the SMILES notation for 4-[bis[2-methoxy-4-(2,4,6-trimethylanilino)phenyl]methyl]benzene-1,3-disulfonic acid?
The canonical SMILES for 4-[bis[2-methoxy-4-(2,4,6-trimethylanilino)phenyl]methyl]benzene-1,3-disulfonic acid is COc1cc(Nc2c(C)cc(C)cc2C)ccc1C(c1ccc(Nc2c(C)cc(C)cc2C)cc1OC)c1ccc(S(=O)(=O)O)cc1S(=O)(=O)O.
What is the InChIKey of 4-[bis[2-methoxy-4-(2,4,6-trimethylanilino)phenyl]methyl]benzene-1,3-disulfonic acid?
The InChIKey is CHGVPBNZCCHMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N2O8S2/c1-22-15-24(3)38(25(4)16-22)40-28-9-12-31(34(19-28)48-7)37(33-14-11-30(50(42,43)44)21-36(33)51(45,46)47)32-13-10-29(20-35(32)49-8)41-39-26(5)17-23(2)18-27(39)6/h9-21,37,40-41H,1-8H3,(H,42,43,44)(H,45,46,47).
What are the key properties of 4-[bis[2-methoxy-4-(2,4,6-trimethylanilino)phenyl]methyl]benzene-1,3-disulfonic acid?
4-[bis[2-methoxy-4-(2,4,6-trimethylanilino)phenyl]methyl]benzene-1,3-disulfonic acid has a molecular weight of 730.90 g/mol, XLogP of 8.72, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis[2-methoxy-4-(2,4,6-trimethylanilino)phenyl]methyl]benzene-1,3-disulfonic acid is sourced from PubChem (CID 135250908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).