2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]benzenesulfonic acid

C35H30N2O4S — CID 21301968

IUPAC2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]benzenesulfonic acid
SMILESCc1cccc(C)c1/N=c1\ccc2c(-c3ccccc3S(=O)(=O)O)c3ccc(Nc4c(C)cccc4C)cc3oc-2c1
InChIInChI=1S/C35H30N2O4S/c1-21-9-7-10-22(2)34(21)36-25-15-17-27-30(19-25)41-31-20-26(37-35-23(3)11-8-12-24(35)4)16-18-28(31)33(27)29-13-5-6-14-32(29)42(38,39)40/h5-20,36H,1-4H3,(H,38,39,40)/b37-26+
InChIKeyXECPZCIPBHMXQF-AVLPFNLUSA-N
MW574.70 g/mol
LogP8.66
Rot. Bonds5

About 2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]benzenesulfonic acid

2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]benzenesulfonic acid (PubChem CID 21301968) has the molecular formula C35H30N2O4S and a molecular weight of 574.70 g/mol. Its IUPAC name is 2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]benzenesulfonic acid
PubChem CID21301968
Molecular FormulaC35H30N2O4S
Molecular Weight574.70 g/mol
Exact Mass574.19
IUPAC Name2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]benzenesulfonic acid
SMILESCc1cccc(C)c1/N=c1\ccc2c(-c3ccccc3S(=O)(=O)O)c3ccc(Nc4c(C)cccc4C)cc3oc-2c1
InChIInChI=1S/C35H30N2O4S/c1-21-9-7-10-22(2)34(21)36-25-15-17-27-30(19-25)41-31-20-26(37-35-23(3)11-8-12-24(35)4)16-18-28(31)33(27)29-13-5-6-14-32(29)42(38,39)40/h5-20,36H,1-4H3,(H,38,39,40)/b37-26+
InChIKeyXECPZCIPBHMXQF-AVLPFNLUSA-N
XLogP8.66
TPSA91.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.70
LogP ≤ 58.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-amino-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]benzenesulfonic acid
CID 130206640
3-formamido-5-[[6-(3-formamido-2,4,6-trimethyl-5-sulfophenyl)imino-9-(2-sulfophenyl)xanthen-3-yl]amino]-2,4,6-trimethylbenzenesulfonic acid
CID 130193469
2-[3-phenylimino-6-(3-sulfoanilino)xanthen-9-yl]benzenesulfonic acid
CID 149003458
[6-(2,6-dimethylanilino)-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium
CID 140630516
2-[[3-[[6-(3-benzamido-2,4,6-trimethylphenyl)imino-9-(2-sulfophenyl)xanthen-3-yl]amino]-2,4,6-trimethylphenyl]carbamoyl]benzoic acid
CID 58194046
2-[3-(3-methoxysulfonyl-2,4,6-trimethylphenyl)imino-6-[2,4,6-trimethyl-3-(sulfomethyl)anilino]xanthen-9-yl]benzenesulfonic acid
CID 159580323
4-[[6-(4-carboxyphenyl)imino-9-(2-sulfophenyl)xanthen-3-yl]amino]benzoic acid
CID 147201930
2-[3-[2,4,6-trimethyl-3-(2-methylpropanoylamino)anilino]-6-[2,4,6-trimethyl-3-(2-methylpropanoylamino)phenyl]iminoxanthen-9-yl]benzenesulfonate
CID 140877198
(4-ethenylphenyl) 3-[[2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]phenyl]sulfonyl-oxidosulfamoyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 163567206
2-[3-[(4-methyl-9-oxoxanthen-1-yl)amino]-6-(4-methyl-9-oxoxanthen-1-yl)iminoxanthen-9-yl]benzenesulfonic acid
CID 118085164
[3-[[2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]phenyl]sulfonylsulfamoyl]-1,1,2,2,3,3-hexafluoropropyl]sulfonyl 3-(3-oxobutylsulfanyl)propanoate
CID 139469773
2-[3-(4-sulfophenyl)imino-6-[4-(trioxidanylsulfanyl)anilino]xanthen-9-yl]benzenesulfonic acid
CID 21340328

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]benzenesulfonic acid?
The IUPAC name of 2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]benzenesulfonic acid (CID 21301968) is 2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]benzenesulfonic acid.
What is the SMILES notation for 2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]benzenesulfonic acid?
The canonical SMILES for 2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]benzenesulfonic acid is Cc1cccc(C)c1/N=c1\ccc2c(-c3ccccc3S(=O)(=O)O)c3ccc(Nc4c(C)cccc4C)cc3oc-2c1.
What is the InChIKey of 2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]benzenesulfonic acid?
The InChIKey is XECPZCIPBHMXQF-AVLPFNLUSA-N. The full InChI is InChI=1S/C35H30N2O4S/c1-21-9-7-10-22(2)34(21)36-25-15-17-27-30(19-25)41-31-20-26(37-35-23(3)11-8-12-24(35)4)16-18-28(31)33(27)29-13-5-6-14-32(29)42(38,39)40/h5-20,36H,1-4H3,(H,38,39,40)/b37-26+.
What are the key properties of 2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]benzenesulfonic acid?
2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]benzenesulfonic acid has a molecular weight of 574.70 g/mol, XLogP of 8.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]benzenesulfonic acid is sourced from PubChem (CID 21301968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).