2-(3-amino-6-imino-4,5-disulfonatoxanthen-9-yl)benzoate;propan-2-one

C23H17N2O10S2-3 — CID 158118313

IUPAC2-(3-amino-6-imino-4,5-disulfonatoxanthen-9-yl)benzoate;propan-2-one
SMILESCC(C)=O.[H]/N=c1\ccc2c(-c3ccccc3C(=O)[O-])c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-]
InChIInChI=1S/C20H14N2O9S2.C3H6O/c21-13-7-5-11-15(9-3-1-2-4-10(9)20(23)24)12-6-8-14(22)19(33(28,29)30)17(12)31-16(11)18(13)32(25,26)27;1-3(2)4/h1-8,21H,22H2,(H,23,24)(H,25,26,27)(H,28,29,30);1-2H3/p-3/b21-13+;
InChIKeyFRHIVFNAGDIOAV-PGCULMPHSA-K
MW545.53 g/mol
LogP1.03
Rot. Bonds4

About 2-(3-amino-6-imino-4,5-disulfonatoxanthen-9-yl)benzoate;propan-2-one

2-(3-amino-6-imino-4,5-disulfonatoxanthen-9-yl)benzoate;propan-2-one (PubChem CID 158118313) has the molecular formula C23H17N2O10S2-3 and a molecular weight of 545.53 g/mol. Its IUPAC name is 2-(3-amino-6-imino-4,5-disulfonatoxanthen-9-yl)benzoate;propan-2-one.

Molecular Properties

Compound Name2-(3-amino-6-imino-4,5-disulfonatoxanthen-9-yl)benzoate;propan-2-one
PubChem CID158118313
Molecular FormulaC23H17N2O10S2-3
Molecular Weight545.53 g/mol
Exact Mass545.03
IUPAC Name2-(3-amino-6-imino-4,5-disulfonatoxanthen-9-yl)benzoate;propan-2-one
SMILESCC(C)=O.[H]/N=c1\ccc2c(-c3ccccc3C(=O)[O-])c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-]
InChIInChI=1S/C20H14N2O9S2.C3H6O/c21-13-7-5-11-15(9-3-1-2-4-10(9)20(23)24)12-6-8-14(22)19(33(28,29)30)17(12)31-16(11)18(13)32(25,26)27;1-3(2)4/h1-8,21H,22H2,(H,23,24)(H,25,26,27)(H,28,29,30);1-2H3/p-3/b21-13+;
InChIKeyFRHIVFNAGDIOAV-PGCULMPHSA-K
XLogP1.03
TPSA234.61 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.53
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-amino-6-imino-4-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]-5-sulfonatoxanthen-9-yl]benzoate
CID 59435251
2-[3-amino-4-[5-carboxylatopentyl(heptyl)sulfamoyl]-6-imino-5-sulfonatoxanthen-9-yl]benzoate;methane
CID 161073307
trilithium;3-(3-amino-6-imino-5-sulfo-4-sulfonatoxanthen-9-yl)-4-carboxybenzoate
CID 136679705
6-amino-9-(2-carboxyphenyl)-3-imino-5-sulfamoylxanthene-4-sulfonate;(2,5-dioxopyrrolidin-1-yl) acetate
CID 159847874
2-[3-amino-5-[[4-[bis(2-methoxy-2-oxoethyl)amino]-3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]phenyl]sulfamoyl]-6-imino-4-sulfonatoxanthen-9-yl]benzoate
CID 59435205
dilithium;3-amino-9-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-6-iminoxanthene-4,5-disulfonate
CID 135564337
2-[3-amino-4-[5-carboxylatopentyl-[5-(methoxycarbonylamino)pentyl]sulfamoyl]-6-imino-5-sulfonatoxanthen-9-yl]benzoate;2-[6-amino-4-[5-carboxylatopentyl-[5-(methoxycarbonylamino)pentyl]sulfamoyl]-3-iminoxanthen-9-yl]benzoate;ethane
CID 161044508
2-(3-amino-6-imino-4-sulfamoyl-5-sulfoxanthen-9-yl)benzoic acid;(2,5-dioxopyrrolidin-1-yl) acetate
CID 159847875
potassium;5-acetyl-2-(3-amino-6-imino-4,5-disulfonatoxanthen-9-yl)benzoate;2-(3-amino-6-imino-4,5-disulfonatoxanthen-9-yl)-5-(2,6-dichloro-4-sulfonatophenoxy)carbonylbenzoate;3,5-dichloro-4-[dimethylamino(dimethylazaniumylidene)methoxy]benzenesulfonate;hexafluorophosphate
CID 158871566
2-[3-amino-6-imino-4-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]-5-sulfoxanthen-9-yl]benzoic acid
CID 59435252
2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-methoxycarbonylbenzoic acid
CID 23543053
6-amino-9-(2-carboxyphenyl)-5-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-(3-sulfonatopropyl)sulfamoyl]-3-iminoxanthene-4-sulfonate
CID 59435229

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-6-imino-4,5-disulfonatoxanthen-9-yl)benzoate;propan-2-one?
The IUPAC name of 2-(3-amino-6-imino-4,5-disulfonatoxanthen-9-yl)benzoate;propan-2-one (CID 158118313) is 2-(3-amino-6-imino-4,5-disulfonatoxanthen-9-yl)benzoate;propan-2-one.
What is the SMILES notation for 2-(3-amino-6-imino-4,5-disulfonatoxanthen-9-yl)benzoate;propan-2-one?
The canonical SMILES for 2-(3-amino-6-imino-4,5-disulfonatoxanthen-9-yl)benzoate;propan-2-one is CC(C)=O.[H]/N=c1\ccc2c(-c3ccccc3C(=O)[O-])c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].
What is the InChIKey of 2-(3-amino-6-imino-4,5-disulfonatoxanthen-9-yl)benzoate;propan-2-one?
The InChIKey is FRHIVFNAGDIOAV-PGCULMPHSA-K. The full InChI is InChI=1S/C20H14N2O9S2.C3H6O/c21-13-7-5-11-15(9-3-1-2-4-10(9)20(23)24)12-6-8-14(22)19(33(28,29)30)17(12)31-16(11)18(13)32(25,26)27;1-3(2)4/h1-8,21H,22H2,(H,23,24)(H,25,26,27)(H,28,29,30);1-2H3/p-3/b21-13+;.
What are the key properties of 2-(3-amino-6-imino-4,5-disulfonatoxanthen-9-yl)benzoate;propan-2-one?
2-(3-amino-6-imino-4,5-disulfonatoxanthen-9-yl)benzoate;propan-2-one has a molecular weight of 545.53 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-6-imino-4,5-disulfonatoxanthen-9-yl)benzoate;propan-2-one is sourced from PubChem (CID 158118313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).