2-[3-methylimino-6-(2-methyl-4-sulfoanilino)xanthen-9-yl]benzoic acid

C28H22N2O6S — CID 10075181

IUPAC2-[3-methylimino-6-(2-methyl-4-sulfoanilino)xanthen-9-yl]benzoic acid
SMILESC/N=c1\ccc2c(-c3ccccc3C(=O)O)c3ccc(Nc4ccc(S(=O)(=O)O)cc4C)cc3oc-2c1
InChIInChI=1S/C28H22N2O6S/c1-16-13-19(37(33,34)35)9-12-24(16)30-18-8-11-23-26(15-18)36-25-14-17(29-2)7-10-22(25)27(23)20-5-3-4-6-21(20)28(31)32/h3-15,30H,1-2H3,(H,31,32)(H,33,34,35)/b29-17+
InChIKeyJGGYIJVRRBGDKN-STBIYBPSSA-N
MW514.56 g/mol
LogP5.73
Rot. Bonds5

About 2-[3-methylimino-6-(2-methyl-4-sulfoanilino)xanthen-9-yl]benzoic acid

2-[3-methylimino-6-(2-methyl-4-sulfoanilino)xanthen-9-yl]benzoic acid (PubChem CID 10075181) has the molecular formula C28H22N2O6S and a molecular weight of 514.56 g/mol. Its IUPAC name is 2-[3-methylimino-6-(2-methyl-4-sulfoanilino)xanthen-9-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-methylimino-6-(2-methyl-4-sulfoanilino)xanthen-9-yl]benzoic acid
PubChem CID10075181
Molecular FormulaC28H22N2O6S
Molecular Weight514.56 g/mol
Exact Mass514.12
IUPAC Name2-[3-methylimino-6-(2-methyl-4-sulfoanilino)xanthen-9-yl]benzoic acid
SMILESC/N=c1\ccc2c(-c3ccccc3C(=O)O)c3ccc(Nc4ccc(S(=O)(=O)O)cc4C)cc3oc-2c1
InChIInChI=1S/C28H22N2O6S/c1-16-13-19(37(33,34)35)9-12-24(16)30-18-8-11-23-26(15-18)36-25-14-17(29-2)7-10-22(25)27(23)20-5-3-4-6-21(20)28(31)32/h3-15,30H,1-2H3,(H,31,32)(H,33,34,35)/b29-17+
InChIKeyJGGYIJVRRBGDKN-STBIYBPSSA-N
XLogP5.73
TPSA129.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.56
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

sodium 3-[[9-(2-carboxyphenyl)-6-(2,4,6-trimethylphenyl)iminoxanthen-3-yl]amino]-2,4,6-trimethylbenzenesulfonate
CID 23693576
2-[3-phenylimino-6-(3-sulfoanilino)xanthen-9-yl]benzenesulfonic acid
CID 149003458
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-carboxyphenyl)imino-9-(2-sulfophenyl)xanthen-3-yl]amino]benzoic acid
CID 147201930
2-[3-[(2,2,2-trifluoroacetyl)amino]-6-(2,2,2-trifluoroacetyl)iminoxanthen-9-yl]benzoic acid
CID 20771807
[7-anilino-9-(2-carboxyphenyl)-6-methylxanthen-3-ylidene]-diethylazanium
CID 162019975
2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]benzenesulfonic acid
CID 21301968
[9-(2-carboxyphenyl)-6-(3-dotriacontoxypropylamino)xanthen-3-ylidene]-(3-dotriacontoxypropyl)azanium;2-[3-(3-dotriacontoxypropylamino)-6-methyliminoxanthen-9-yl]benzoic acid
CID 90934943
[6-(2-methylanilino)-9-[2-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxy]phenyl]xanthen-3-ylidene]-(2-methyl-4-sulfophenyl)azanium
CID 87738892
2-[3-[(4-methyl-9-oxoxanthen-1-yl)amino]-6-(4-methyl-9-oxoxanthen-1-yl)iminoxanthen-9-yl]benzenesulfonic acid
CID 118085164
2-(3-tert-butyl-6-oxoxanthen-9-yl)benzoic acid
CID 135251123
2-[3-(ethylamino)-2,7-dimethyl-6-methyliminoxanthen-9-yl]benzoic acid
CID 144836869

Frequently Asked Questions

What is the IUPAC name of 2-[3-methylimino-6-(2-methyl-4-sulfoanilino)xanthen-9-yl]benzoic acid?
The IUPAC name of 2-[3-methylimino-6-(2-methyl-4-sulfoanilino)xanthen-9-yl]benzoic acid (CID 10075181) is 2-[3-methylimino-6-(2-methyl-4-sulfoanilino)xanthen-9-yl]benzoic acid.
What is the SMILES notation for 2-[3-methylimino-6-(2-methyl-4-sulfoanilino)xanthen-9-yl]benzoic acid?
The canonical SMILES for 2-[3-methylimino-6-(2-methyl-4-sulfoanilino)xanthen-9-yl]benzoic acid is C/N=c1\ccc2c(-c3ccccc3C(=O)O)c3ccc(Nc4ccc(S(=O)(=O)O)cc4C)cc3oc-2c1.
What is the InChIKey of 2-[3-methylimino-6-(2-methyl-4-sulfoanilino)xanthen-9-yl]benzoic acid?
The InChIKey is JGGYIJVRRBGDKN-STBIYBPSSA-N. The full InChI is InChI=1S/C28H22N2O6S/c1-16-13-19(37(33,34)35)9-12-24(16)30-18-8-11-23-26(15-18)36-25-14-17(29-2)7-10-22(25)27(23)20-5-3-4-6-21(20)28(31)32/h3-15,30H,1-2H3,(H,31,32)(H,33,34,35)/b29-17+.
What are the key properties of 2-[3-methylimino-6-(2-methyl-4-sulfoanilino)xanthen-9-yl]benzoic acid?
2-[3-methylimino-6-(2-methyl-4-sulfoanilino)xanthen-9-yl]benzoic acid has a molecular weight of 514.56 g/mol, XLogP of 5.73, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methylimino-6-(2-methyl-4-sulfoanilino)xanthen-9-yl]benzoic acid is sourced from PubChem (CID 10075181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).