azanium;methane;5-(methylcarbamoyl)-2-(3-oxido-6-oxoxanthen-9-yl)benzoate

C23H21N2O6- — CID 161121265

IUPACazanium;methane;5-(methylcarbamoyl)-2-(3-oxido-6-oxoxanthen-9-yl)benzoate
SMILESC.CNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc([O-])ccc23)c(C(=O)[O-])c1.[NH4+]
InChIInChI=1S/C22H15NO6.CH4.H3N/c1-23-21(26)11-2-5-14(17(8-11)22(27)28)20-15-6-3-12(24)9-18(15)29-19-10-13(25)4-7-16(19)20;;/h2-10,24H,1H3,(H,23,26)(H,27,28);1H4;1H3/p-1
InChIKeyGXGBJJATZCXRHB-UHFFFAOYSA-M
MW421.43 g/mol
LogP2.37
Rot. Bonds3

About azanium;methane;5-(methylcarbamoyl)-2-(3-oxido-6-oxoxanthen-9-yl)benzoate

azanium;methane;5-(methylcarbamoyl)-2-(3-oxido-6-oxoxanthen-9-yl)benzoate (PubChem CID 161121265) has the molecular formula C23H21N2O6- and a molecular weight of 421.43 g/mol. Its IUPAC name is azanium;methane;5-(methylcarbamoyl)-2-(3-oxido-6-oxoxanthen-9-yl)benzoate.

Molecular Properties

Compound Nameazanium;methane;5-(methylcarbamoyl)-2-(3-oxido-6-oxoxanthen-9-yl)benzoate
PubChem CID161121265
Molecular FormulaC23H21N2O6-
Molecular Weight421.43 g/mol
Exact Mass421.14
IUPAC Nameazanium;methane;5-(methylcarbamoyl)-2-(3-oxido-6-oxoxanthen-9-yl)benzoate
SMILESC.CNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc([O-])ccc23)c(C(=O)[O-])c1.[NH4+]
InChIInChI=1S/C22H15NO6.CH4.H3N/c1-23-21(26)11-2-5-14(17(8-11)22(27)28)20-15-6-3-12(24)9-18(15)29-19-10-13(25)4-7-16(19)20;;/h2-10,24H,1H3,(H,23,26)(H,27,28);1H4;1H3/p-1
InChIKeyGXGBJJATZCXRHB-UHFFFAOYSA-M
XLogP2.37
TPSA159.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

disodium;iodomethane;2-(3-oxido-6-oxoxanthen-9-yl)benzoate
CID 134067319
disodium;2-(3-oxido-6-oxoxanthen-9-yl)benzoate;dihydrate
CID 43833461
4-(heptylcarbamoyl)-2-(3-oxido-6-oxoxanthen-9-yl)benzoate
CID 59113869
trisodium;carbanide;carbon dioxide;2-(3-oxido-6-oxoxanthen-9-yl)benzoate
CID 157469630
9-(3-methoxycarbonylnaphthalen-2-yl)-6-oxoxanthen-3-olate
CID 101365060
9-(5-amino-2-carboxyphenyl)-6-oxoxanthen-3-olate
CID 59227798
9-[4-(aminocarbamothioylamino)-2-carboxyphenyl]-6-oxoxanthen-3-olate
CID 71774705
cesium 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate
CID 162459831
9-[2-carboxy-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]phenyl]-6-oxoxanthen-3-olate
CID 101053917
sodium 6-oxo-9-phenylxanthen-3-olate
CID 20719195
3-acetyl-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 58071236
9-(4-amino-3-carboxyphenyl)-6-oxoxanthen-3-olate
CID 54712934

Frequently Asked Questions

What is the IUPAC name of azanium;methane;5-(methylcarbamoyl)-2-(3-oxido-6-oxoxanthen-9-yl)benzoate?
The IUPAC name of azanium;methane;5-(methylcarbamoyl)-2-(3-oxido-6-oxoxanthen-9-yl)benzoate (CID 161121265) is azanium;methane;5-(methylcarbamoyl)-2-(3-oxido-6-oxoxanthen-9-yl)benzoate.
What is the SMILES notation for azanium;methane;5-(methylcarbamoyl)-2-(3-oxido-6-oxoxanthen-9-yl)benzoate?
The canonical SMILES for azanium;methane;5-(methylcarbamoyl)-2-(3-oxido-6-oxoxanthen-9-yl)benzoate is C.CNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc([O-])ccc23)c(C(=O)[O-])c1.[NH4+].
What is the InChIKey of azanium;methane;5-(methylcarbamoyl)-2-(3-oxido-6-oxoxanthen-9-yl)benzoate?
The InChIKey is GXGBJJATZCXRHB-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H15NO6.CH4.H3N/c1-23-21(26)11-2-5-14(17(8-11)22(27)28)20-15-6-3-12(24)9-18(15)29-19-10-13(25)4-7-16(19)20;;/h2-10,24H,1H3,(H,23,26)(H,27,28);1H4;1H3/p-1.
What are the key properties of azanium;methane;5-(methylcarbamoyl)-2-(3-oxido-6-oxoxanthen-9-yl)benzoate?
azanium;methane;5-(methylcarbamoyl)-2-(3-oxido-6-oxoxanthen-9-yl)benzoate has a molecular weight of 421.43 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azanium;methane;5-(methylcarbamoyl)-2-(3-oxido-6-oxoxanthen-9-yl)benzoate is sourced from PubChem (CID 161121265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).