6-amino-9-(2-carboxyphenyl)-3-imino-5-sulfamoylxanthene-4-sulfonate;(2,5-dioxopyrrolidin-1-yl) acetate

C26H21N4O12S2- — CID 159847874

IUPAC6-amino-9-(2-carboxyphenyl)-3-imino-5-sulfamoylxanthene-4-sulfonate;(2,5-dioxopyrrolidin-1-yl) acetate
SMILESCC(=O)ON1C(=O)CCC1=O.[H]/N=c1\ccc2c(-c3ccccc3C(=O)O)c3ccc(N)c(S(N)(=O)=O)c3oc-2c1S(=O)(=O)[O-]
InChIInChI=1S/C20H15N3O8S2.C6H7NO4/c21-13-7-5-11-15(9-3-1-2-4-10(9)20(24)25)12-6-8-14(22)19(33(28,29)30)17(12)31-16(11)18(13)32(23,26)27;1-4(8)11-7-5(9)2-3-6(7)10/h1-8,22H,21H2,(H,24,25)(H2,23,26,27)(H,28,29,30);2-3H2,1H3/p-1/b22-14+;
InChIKeyNPNVCZHOOXVZLX-CWUUNJJBSA-M
MW645.60 g/mol
LogP1.13
Rot. Bonds5

About 6-amino-9-(2-carboxyphenyl)-3-imino-5-sulfamoylxanthene-4-sulfonate;(2,5-dioxopyrrolidin-1-yl) acetate

6-amino-9-(2-carboxyphenyl)-3-imino-5-sulfamoylxanthene-4-sulfonate;(2,5-dioxopyrrolidin-1-yl) acetate (PubChem CID 159847874) has the molecular formula C26H21N4O12S2- and a molecular weight of 645.60 g/mol. Its IUPAC name is 6-amino-9-(2-carboxyphenyl)-3-imino-5-sulfamoylxanthene-4-sulfonate;(2,5-dioxopyrrolidin-1-yl) acetate.

Molecular Properties

Compound Name6-amino-9-(2-carboxyphenyl)-3-imino-5-sulfamoylxanthene-4-sulfonate;(2,5-dioxopyrrolidin-1-yl) acetate
PubChem CID159847874
Molecular FormulaC26H21N4O12S2-
Molecular Weight645.60 g/mol
Exact Mass645.06
IUPAC Name6-amino-9-(2-carboxyphenyl)-3-imino-5-sulfamoylxanthene-4-sulfonate;(2,5-dioxopyrrolidin-1-yl) acetate
SMILESCC(=O)ON1C(=O)CCC1=O.[H]/N=c1\ccc2c(-c3ccccc3C(=O)O)c3ccc(N)c(S(N)(=O)=O)c3oc-2c1S(=O)(=O)[O-]
InChIInChI=1S/C20H15N3O8S2.C6H7NO4/c21-13-7-5-11-15(9-3-1-2-4-10(9)20(24)25)12-6-8-14(22)19(33(28,29)30)17(12)31-16(11)18(13)32(23,26)27;1-4(8)11-7-5(9)2-3-6(7)10/h1-8,22H,21H2,(H,24,25)(H2,23,26,27)(H,28,29,30);2-3H2,1H3/p-1/b22-14+;
InChIKeyNPNVCZHOOXVZLX-CWUUNJJBSA-M
XLogP1.13
TPSA281.35 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.60
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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-sulfamoyl-5-sulfoxanthen-9-yl)benzoic acid;(2,5-dioxopyrrolidin-1-yl) acetate
CID 159847875
2-(3-amino-6-imino-4,5-disulfonatoxanthen-9-yl)benzoate;propan-2-one
CID 158118313
2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-4-sulfanylbenzoic acid
CID 146622205
6-amino-9-[2-carboxy-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]phenyl]-3-imino-5-(3-sulfonatopropylsulfamoyl)xanthene-4-sulfonate
CID 59347941
trilithium;3-(3-amino-6-imino-5-sulfo-4-sulfonatoxanthen-9-yl)-4-carboxybenzoate
CID 136679705
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-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
dilithium;3-amino-9-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-6-iminoxanthene-4,5-disulfonate
CID 135564337
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
2-[3-amino-4-[5-carboxylatopentyl(heptyl)sulfamoyl]-6-imino-5-sulfonatoxanthen-9-yl]benzoate;methane
CID 161073307
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

Frequently Asked Questions

What is the IUPAC name of 6-amino-9-(2-carboxyphenyl)-3-imino-5-sulfamoylxanthene-4-sulfonate;(2,5-dioxopyrrolidin-1-yl) acetate?
The IUPAC name of 6-amino-9-(2-carboxyphenyl)-3-imino-5-sulfamoylxanthene-4-sulfonate;(2,5-dioxopyrrolidin-1-yl) acetate (CID 159847874) is 6-amino-9-(2-carboxyphenyl)-3-imino-5-sulfamoylxanthene-4-sulfonate;(2,5-dioxopyrrolidin-1-yl) acetate.
What is the SMILES notation for 6-amino-9-(2-carboxyphenyl)-3-imino-5-sulfamoylxanthene-4-sulfonate;(2,5-dioxopyrrolidin-1-yl) acetate?
The canonical SMILES for 6-amino-9-(2-carboxyphenyl)-3-imino-5-sulfamoylxanthene-4-sulfonate;(2,5-dioxopyrrolidin-1-yl) acetate is CC(=O)ON1C(=O)CCC1=O.[H]/N=c1\ccc2c(-c3ccccc3C(=O)O)c3ccc(N)c(S(N)(=O)=O)c3oc-2c1S(=O)(=O)[O-].
What is the InChIKey of 6-amino-9-(2-carboxyphenyl)-3-imino-5-sulfamoylxanthene-4-sulfonate;(2,5-dioxopyrrolidin-1-yl) acetate?
The InChIKey is NPNVCZHOOXVZLX-CWUUNJJBSA-M. The full InChI is InChI=1S/C20H15N3O8S2.C6H7NO4/c21-13-7-5-11-15(9-3-1-2-4-10(9)20(24)25)12-6-8-14(22)19(33(28,29)30)17(12)31-16(11)18(13)32(23,26)27;1-4(8)11-7-5(9)2-3-6(7)10/h1-8,22H,21H2,(H,24,25)(H2,23,26,27)(H,28,29,30);2-3H2,1H3/p-1/b22-14+;.
What are the key properties of 6-amino-9-(2-carboxyphenyl)-3-imino-5-sulfamoylxanthene-4-sulfonate;(2,5-dioxopyrrolidin-1-yl) acetate?
6-amino-9-(2-carboxyphenyl)-3-imino-5-sulfamoylxanthene-4-sulfonate;(2,5-dioxopyrrolidin-1-yl) acetate has a molecular weight of 645.60 g/mol, XLogP of 1.13, 5 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-(2-carboxyphenyl)-3-imino-5-sulfamoylxanthene-4-sulfonate;(2,5-dioxopyrrolidin-1-yl) acetate is sourced from PubChem (CID 159847874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).