4-[6-(4-carboxyanilino)-9-(2-sulfonatophenyl)xanthen-3-ylidene]azaniumylbenzoate

C33H21N2O8S- — CID 147201929

IUPAC4-[6-(4-carboxyanilino)-9-(2-sulfonatophenyl)xanthen-3-ylidene]azaniumylbenzoate
SMILESO=C([O-])c1ccc(/[NH+]=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)/p-1/b35-24+
InChIKeyCDMOZSZASHGFGQ-JWHWKPFMSA-M
MW605.60 g/mol
LogP3.23
Rot. Bonds7

About 4-[6-(4-carboxyanilino)-9-(2-sulfonatophenyl)xanthen-3-ylidene]azaniumylbenzoate

4-[6-(4-carboxyanilino)-9-(2-sulfonatophenyl)xanthen-3-ylidene]azaniumylbenzoate (PubChem CID 147201929) has the molecular formula C33H21N2O8S- and a molecular weight of 605.60 g/mol. Its IUPAC name is 4-[6-(4-carboxyanilino)-9-(2-sulfonatophenyl)xanthen-3-ylidene]azaniumylbenzoate.

Molecular Properties

Compound Name4-[6-(4-carboxyanilino)-9-(2-sulfonatophenyl)xanthen-3-ylidene]azaniumylbenzoate
PubChem CID147201929
Molecular FormulaC33H21N2O8S-
Molecular Weight605.60 g/mol
Exact Mass605.10
IUPAC Name4-[6-(4-carboxyanilino)-9-(2-sulfonatophenyl)xanthen-3-ylidene]azaniumylbenzoate
SMILESO=C([O-])c1ccc(/[NH+]=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)/p-1/b35-24+
InChIKeyCDMOZSZASHGFGQ-JWHWKPFMSA-M
XLogP3.23
TPSA173.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.60
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

4-[[6-(4-carboxyphenyl)imino-9-(2-sulfophenyl)xanthen-3-yl]amino]benzoic acid
CID 147201930
2-[(6E)-3-amino-6-aminoazaniumylidenexanthen-9-yl]benzenesulfonate
CID 59576217
2-[3-[4-(diethylamino)anilino]-6-[4-[ethyl(methyl)amino]phenyl]azaniumylidenexanthen-9-yl]benzoate
CID 135611673
2-[(3Z)-3-aminoazaniumylidene-6-(hydroxymethyl)xanthen-9-yl]benzenesulfonate
CID 140732068
2-[(3E)-3-aminoazaniumylidene-6-methoxyxanthen-9-yl]benzenesulfonate
CID 59576177
[6-(2,6-diethyl-4-methylanilino)-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-diethyl-4-methylphenyl)azanium
CID 123579874
[9-[2-(4-carboxypiperidin-1-yl)sulfonylphenyl]-6-(2-methylanilino)xanthen-3-ylidene]-(2-methylphenyl)azanium chloride
CID 87350160
2-(3-anilino-6-phenyliminoxanthen-9-yl)benzenesulfonyl chloride
CID 122419756
disodium;2-(3-oxido-6-oxoxanthen-9-yl)benzenesulfonate
CID 53384586
bis([9-(2-carboxyphenyl)-6-(ethylamino)xanthen-3-ylidene]-ethylazanium);dioxido(oxo)silane
CID 139595415
2-[3-phenylimino-6-(3-sulfoanilino)xanthen-9-yl]benzenesulfonic acid
CID 149003458
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

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-carboxyanilino)-9-(2-sulfonatophenyl)xanthen-3-ylidene]azaniumylbenzoate?
The IUPAC name of 4-[6-(4-carboxyanilino)-9-(2-sulfonatophenyl)xanthen-3-ylidene]azaniumylbenzoate (CID 147201929) is 4-[6-(4-carboxyanilino)-9-(2-sulfonatophenyl)xanthen-3-ylidene]azaniumylbenzoate.
What is the SMILES notation for 4-[6-(4-carboxyanilino)-9-(2-sulfonatophenyl)xanthen-3-ylidene]azaniumylbenzoate?
The canonical SMILES for 4-[6-(4-carboxyanilino)-9-(2-sulfonatophenyl)xanthen-3-ylidene]azaniumylbenzoate is O=C([O-])c1ccc(/[NH+]=c2\ccc3c(-c4ccccc4S(=O)(=O)[O-])c4ccc(Nc5ccc(C(=O)O)cc5)cc4oc-3c2)cc1.
What is the InChIKey of 4-[6-(4-carboxyanilino)-9-(2-sulfonatophenyl)xanthen-3-ylidene]azaniumylbenzoate?
The InChIKey is CDMOZSZASHGFGQ-JWHWKPFMSA-M. 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)/p-1/b35-24+.
What are the key properties of 4-[6-(4-carboxyanilino)-9-(2-sulfonatophenyl)xanthen-3-ylidene]azaniumylbenzoate?
4-[6-(4-carboxyanilino)-9-(2-sulfonatophenyl)xanthen-3-ylidene]azaniumylbenzoate has a molecular weight of 605.60 g/mol, XLogP of 3.23, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-carboxyanilino)-9-(2-sulfonatophenyl)xanthen-3-ylidene]azaniumylbenzoate is sourced from PubChem (CID 147201929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).