4-[[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]sulfamoyl]-8-hydroxyquinoline-7-carboxylic acid

C24H19N3O11S3 — CID 5468229

IUPAC4-[[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]sulfamoyl]-8-hydroxyquinoline-7-carboxylic acid
SMILESNc1ccc(/C=C/c2ccc(NS(=O)(=O)c3ccnc4c(O)c(C(=O)O)ccc34)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
InChIInChI=1S/C24H19N3O11S3/c25-15-5-3-13(20(11-15)40(33,34)35)1-2-14-4-6-16(12-21(14)41(36,37)38)27-39(31,32)19-9-10-26-22-17(19)7-8-18(23(22)28)24(29)30/h1-12,27-28H,25H2,(H,29,30)(H,33,34,35)(H,36,37,38)/b2-1+
InChIKeyBOXNQLAIPNGWEP-OWOJBTEDSA-N
MW621.63 g/mol
LogP2.69
Rot. Bonds8

About 4-[[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]sulfamoyl]-8-hydroxyquinoline-7-carboxylic acid

4-[[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]sulfamoyl]-8-hydroxyquinoline-7-carboxylic acid (PubChem CID 5468229) has the molecular formula C24H19N3O11S3 and a molecular weight of 621.63 g/mol. Its IUPAC name is 4-[[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]sulfamoyl]-8-hydroxyquinoline-7-carboxylic acid.

Molecular Properties

Compound Name4-[[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]sulfamoyl]-8-hydroxyquinoline-7-carboxylic acid
PubChem CID5468229
Molecular FormulaC24H19N3O11S3
Molecular Weight621.63 g/mol
Exact Mass621.02
IUPAC Name4-[[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]sulfamoyl]-8-hydroxyquinoline-7-carboxylic acid
SMILESNc1ccc(/C=C/c2ccc(NS(=O)(=O)c3ccnc4c(O)c(C(=O)O)ccc34)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
InChIInChI=1S/C24H19N3O11S3/c25-15-5-3-13(20(11-15)40(33,34)35)1-2-14-4-6-16(12-21(14)41(36,37)38)27-39(31,32)19-9-10-26-22-17(19)7-8-18(23(22)28)24(29)30/h1-12,27-28H,25H2,(H,29,30)(H,33,34,35)(H,36,37,38)/b2-1+
InChIKeyBOXNQLAIPNGWEP-OWOJBTEDSA-N
XLogP2.69
TPSA251.35 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.63
LogP ≤ 52.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

8-hydroxy-7-[[4-[(E)-2-[4-[[4-[(E)-2-[4-[(8-hydroxy-5-sulfoquinoline-7-carbonyl)amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]carbamoylamino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]carbamoyl]quinoline-5-sulfonic acid
CID 5468227
4-amino-2-[(4-iodophenyl)sulfamoyl]benzoic acid
CID 102930866
4-amino-2-(phenylsulfamoyl)benzoic acid
CID 102930725
5-amino-2-[(E)-2-(5-amino-2-sulfophenyl)ethenyl]benzenesulfonic acid
CID 159487607
5-amino-2-[(E)-2-(4-benzamidophenyl)ethenyl]benzenesulfonic acid
CID 19734786
5-hydroxyquinoxaline-6-carboxylic acid
CID 135742585
sodium 5-[(1-hydroxynaphthalene-2-carbonyl)amino]-2-[(Z)-2-[4-[(1-hydroxynaphthalene-2-carbonyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 54611291
5-amino-2-[2-(3-aminophenyl)ethenyl]benzenesulfonic acid
CID 172811149
4-amino-2-(1,2-oxazol-3-ylsulfamoyl)benzoic acid
CID 102931209
8-hydroxy-7-[[4-[(Z)-2-[4-[(8-hydroxy-5-sulfoquinolin-7-yl)methylideneamino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]iminomethyl]quinoline-5-sulfonic acid
CID 135499365
2-amino-5-[2-(4-amino-2-sulfophenyl)ethenyl]benzenesulfonic acid
CID 23755
5-(methylcarbamothioylamino)-2-[2-[4-(methylcarbamothioylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 173494962

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]sulfamoyl]-8-hydroxyquinoline-7-carboxylic acid?
The IUPAC name of 4-[[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]sulfamoyl]-8-hydroxyquinoline-7-carboxylic acid (CID 5468229) is 4-[[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]sulfamoyl]-8-hydroxyquinoline-7-carboxylic acid.
What is the SMILES notation for 4-[[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]sulfamoyl]-8-hydroxyquinoline-7-carboxylic acid?
The canonical SMILES for 4-[[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]sulfamoyl]-8-hydroxyquinoline-7-carboxylic acid is Nc1ccc(/C=C/c2ccc(NS(=O)(=O)c3ccnc4c(O)c(C(=O)O)ccc34)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.
What is the InChIKey of 4-[[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]sulfamoyl]-8-hydroxyquinoline-7-carboxylic acid?
The InChIKey is BOXNQLAIPNGWEP-OWOJBTEDSA-N. The full InChI is InChI=1S/C24H19N3O11S3/c25-15-5-3-13(20(11-15)40(33,34)35)1-2-14-4-6-16(12-21(14)41(36,37)38)27-39(31,32)19-9-10-26-22-17(19)7-8-18(23(22)28)24(29)30/h1-12,27-28H,25H2,(H,29,30)(H,33,34,35)(H,36,37,38)/b2-1+.
What are the key properties of 4-[[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]sulfamoyl]-8-hydroxyquinoline-7-carboxylic acid?
4-[[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]sulfamoyl]-8-hydroxyquinoline-7-carboxylic acid has a molecular weight of 621.63 g/mol, XLogP of 2.69, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]sulfamoyl]-8-hydroxyquinoline-7-carboxylic acid is sourced from PubChem (CID 5468229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).