trisodium;carbanide;carbon dioxide;2-(3-oxido-6-oxoxanthen-9-yl)benzoate

C22H13Na3O7 — CID 157469630

IUPACtrisodium;carbanide;carbon dioxide;2-(3-oxido-6-oxoxanthen-9-yl)benzoate
SMILESO=C([O-])c1ccccc1-c1c2ccc(=O)cc-2oc2cc([O-])ccc12.O=C=O.[CH3-].[Na+].[Na+].[Na+]
InChIInChI=1S/C20H12O5.CO2.CH3.3Na/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24;2-1-3;;;;/h1-10,21H,(H,23,24);;1H3;;;/q;;-1;3*+1/p-2
InChIKeyXWBMDNFFEBTBKP-UHFFFAOYSA-L
MW458.31 g/mol
LogP-7.12
Rot. Bonds2

About trisodium;carbanide;carbon dioxide;2-(3-oxido-6-oxoxanthen-9-yl)benzoate

trisodium;carbanide;carbon dioxide;2-(3-oxido-6-oxoxanthen-9-yl)benzoate (PubChem CID 157469630) has the molecular formula C22H13Na3O7 and a molecular weight of 458.31 g/mol. Its IUPAC name is trisodium;carbanide;carbon dioxide;2-(3-oxido-6-oxoxanthen-9-yl)benzoate.

Molecular Properties

Compound Nametrisodium;carbanide;carbon dioxide;2-(3-oxido-6-oxoxanthen-9-yl)benzoate
PubChem CID157469630
Molecular FormulaC22H13Na3O7
Molecular Weight458.31 g/mol
Exact Mass458.04
IUPAC Nametrisodium;carbanide;carbon dioxide;2-(3-oxido-6-oxoxanthen-9-yl)benzoate
SMILESO=C([O-])c1ccccc1-c1c2ccc(=O)cc-2oc2cc([O-])ccc12.O=C=O.[CH3-].[Na+].[Na+].[Na+]
InChIInChI=1S/C20H12O5.CO2.CH3.3Na/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24;2-1-3;;;;/h1-10,21H,(H,23,24);;1H3;;;/q;;-1;3*+1/p-2
InChIKeyXWBMDNFFEBTBKP-UHFFFAOYSA-L
XLogP-7.12
TPSA127.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.31
LogP ≤ 5-7.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

disodium;2-(3-oxido-6-oxoxanthen-9-yl)benzoate;dihydrate
CID 43833461
disodium;iodomethane;2-(3-oxido-6-oxoxanthen-9-yl)benzoate
CID 134067319
cesium 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate
CID 162459831
sodium 6-oxo-9-phenylxanthen-3-olate
CID 20719195
azanium;methane;5-(methylcarbamoyl)-2-(3-oxido-6-oxoxanthen-9-yl)benzoate
CID 161121265
disodium;2-(3-oxido-6-oxoxanthen-9-yl)benzenesulfonate
CID 53384586
9-(3-methoxycarbonylnaphthalen-2-yl)-6-oxoxanthen-3-olate
CID 101365060
9-(5-amino-2-carboxyphenyl)-6-oxoxanthen-3-olate
CID 59227798
2-(3-tert-butyl-6-oxoxanthen-9-yl)benzoic acid
CID 135251123
4-(heptylcarbamoyl)-2-(3-oxido-6-oxoxanthen-9-yl)benzoate
CID 59113869
9-(4-amino-3-carboxyphenyl)-6-oxoxanthen-3-olate
CID 54712934
9-[4-(aminocarbamothioylamino)-2-carboxyphenyl]-6-oxoxanthen-3-olate
CID 71774705

Frequently Asked Questions

What is the IUPAC name of trisodium;carbanide;carbon dioxide;2-(3-oxido-6-oxoxanthen-9-yl)benzoate?
The IUPAC name of trisodium;carbanide;carbon dioxide;2-(3-oxido-6-oxoxanthen-9-yl)benzoate (CID 157469630) is trisodium;carbanide;carbon dioxide;2-(3-oxido-6-oxoxanthen-9-yl)benzoate.
What is the SMILES notation for trisodium;carbanide;carbon dioxide;2-(3-oxido-6-oxoxanthen-9-yl)benzoate?
The canonical SMILES for trisodium;carbanide;carbon dioxide;2-(3-oxido-6-oxoxanthen-9-yl)benzoate is O=C([O-])c1ccccc1-c1c2ccc(=O)cc-2oc2cc([O-])ccc12.O=C=O.[CH3-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;carbanide;carbon dioxide;2-(3-oxido-6-oxoxanthen-9-yl)benzoate?
The InChIKey is XWBMDNFFEBTBKP-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H12O5.CO2.CH3.3Na/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24;2-1-3;;;;/h1-10,21H,(H,23,24);;1H3;;;/q;;-1;3*+1/p-2.
What are the key properties of trisodium;carbanide;carbon dioxide;2-(3-oxido-6-oxoxanthen-9-yl)benzoate?
trisodium;carbanide;carbon dioxide;2-(3-oxido-6-oxoxanthen-9-yl)benzoate has a molecular weight of 458.31 g/mol, XLogP of -7.12, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;carbanide;carbon dioxide;2-(3-oxido-6-oxoxanthen-9-yl)benzoate is sourced from PubChem (CID 157469630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).