4-[[6-(4-carboxyphenyl)imino-9-(2-sulfophenyl)xanthen-3-yl]amino]benzoic acid

C33H22N2O8S — CID 147201930

IUPAC4-[[6-(4-carboxyphenyl)imino-9-(2-sulfophenyl)xanthen-3-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(/N=c2\ccc3c(-c4ccccc4S(=O)(=O)O)c4ccc(Nc5ccc(C(=O)O)cc5)cc4oc-3c2)cc1
InChIInChI=1S/C33H22N2O8S/c36-32(37)19-5-9-21(10-6-19)34-23-13-15-25-28(17-23)43-29-18-24(35-22-11-7-20(8-12-22)33(38)39)14-16-26(29)31(25)27-3-1-2-4-30(27)44(40,41)42/h1-18,34H,(H,36,37)(H,38,39)(H,40,41,42)/b35-24+
InChIKeyCDMOZSZASHGFGQ-JWHWKPFMSA-N
MW606.61 g/mol
LogP6.82
Rot. Bonds7

About 4-[[6-(4-carboxyphenyl)imino-9-(2-sulfophenyl)xanthen-3-yl]amino]benzoic acid

4-[[6-(4-carboxyphenyl)imino-9-(2-sulfophenyl)xanthen-3-yl]amino]benzoic acid (PubChem CID 147201930) has the molecular formula C33H22N2O8S and a molecular weight of 606.61 g/mol. Its IUPAC name is 4-[[6-(4-carboxyphenyl)imino-9-(2-sulfophenyl)xanthen-3-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[6-(4-carboxyphenyl)imino-9-(2-sulfophenyl)xanthen-3-yl]amino]benzoic acid
PubChem CID147201930
Molecular FormulaC33H22N2O8S
Molecular Weight606.61 g/mol
Exact Mass606.11
IUPAC Name4-[[6-(4-carboxyphenyl)imino-9-(2-sulfophenyl)xanthen-3-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(/N=c2\ccc3c(-c4ccccc4S(=O)(=O)O)c4ccc(Nc5ccc(C(=O)O)cc5)cc4oc-3c2)cc1
InChIInChI=1S/C33H22N2O8S/c36-32(37)19-5-9-21(10-6-19)34-23-13-15-25-28(17-23)43-29-18-24(35-22-11-7-20(8-12-22)33(38)39)14-16-26(29)31(25)27-3-1-2-4-30(27)44(40,41)42/h1-18,34H,(H,36,37)(H,38,39)(H,40,41,42)/b35-24+
InChIKeyCDMOZSZASHGFGQ-JWHWKPFMSA-N
XLogP6.82
TPSA166.50 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.61
LogP ≤ 56.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-phenylimino-6-(3-sulfoanilino)xanthen-9-yl]benzenesulfonic acid
CID 149003458
2-[3-(4-sulfophenyl)imino-6-[4-(trioxidanylsulfanyl)anilino]xanthen-9-yl]benzenesulfonic acid
CID 21340328
2-(3-anilino-6-phenyliminoxanthen-9-yl)benzenesulfonyl chloride
CID 122419756
2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]benzenesulfonic acid
CID 21301968
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
4-[6-(4-carboxyanilino)-9-(2-sulfonatophenyl)xanthen-3-ylidene]azaniumylbenzoate
CID 147201929
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-[(4-methyl-9-oxoxanthen-1-yl)amino]-6-(4-methyl-9-oxoxanthen-1-yl)iminoxanthen-9-yl]benzenesulfonic acid
CID 118085164
5-[[3-[[6-[3-(benzenesulfonamido)-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]sulfamoyl]benzene-1,3-dicarboxylic acid
CID 122646476
2-[3-methylimino-6-(2-methyl-4-sulfoanilino)xanthen-9-yl]benzoic acid
CID 10075181
3-[[3-[[6-[3-(benzenesulfonamido)-2,4,6-trimethylanilino]-2-sulfo-9-(2-sulfophenyl)xanthen-3-ylidene]amino]-2,4,6-trimethylphenyl]sulfamoyl]benzoic acid
CID 130265706

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(4-carboxyphenyl)imino-9-(2-sulfophenyl)xanthen-3-yl]amino]benzoic acid?
The IUPAC name of 4-[[6-(4-carboxyphenyl)imino-9-(2-sulfophenyl)xanthen-3-yl]amino]benzoic acid (CID 147201930) is 4-[[6-(4-carboxyphenyl)imino-9-(2-sulfophenyl)xanthen-3-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[6-(4-carboxyphenyl)imino-9-(2-sulfophenyl)xanthen-3-yl]amino]benzoic acid?
The canonical SMILES for 4-[[6-(4-carboxyphenyl)imino-9-(2-sulfophenyl)xanthen-3-yl]amino]benzoic acid is O=C(O)c1ccc(/N=c2\ccc3c(-c4ccccc4S(=O)(=O)O)c4ccc(Nc5ccc(C(=O)O)cc5)cc4oc-3c2)cc1.
What is the InChIKey of 4-[[6-(4-carboxyphenyl)imino-9-(2-sulfophenyl)xanthen-3-yl]amino]benzoic acid?
The InChIKey is CDMOZSZASHGFGQ-JWHWKPFMSA-N. The full InChI is InChI=1S/C33H22N2O8S/c36-32(37)19-5-9-21(10-6-19)34-23-13-15-25-28(17-23)43-29-18-24(35-22-11-7-20(8-12-22)33(38)39)14-16-26(29)31(25)27-3-1-2-4-30(27)44(40,41)42/h1-18,34H,(H,36,37)(H,38,39)(H,40,41,42)/b35-24+.
What are the key properties of 4-[[6-(4-carboxyphenyl)imino-9-(2-sulfophenyl)xanthen-3-yl]amino]benzoic acid?
4-[[6-(4-carboxyphenyl)imino-9-(2-sulfophenyl)xanthen-3-yl]amino]benzoic acid has a molecular weight of 606.61 g/mol, XLogP of 6.82, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(4-carboxyphenyl)imino-9-(2-sulfophenyl)xanthen-3-yl]amino]benzoic acid is sourced from PubChem (CID 147201930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).