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

C24H19N3NaO11S3+ — CID 54612571

IUPACsodium 4-[[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.[Na+]
InChIInChI=1S/C24H19N3O11S3.Na/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);/q;+1/b2-1+;
InChIKeyOFYZKWRZNOFRBB-TYYBGVCCSA-N
MW644.62 g/mol
LogP-0.31
Rot. Bonds8

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

sodium 4-[[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]sulfamoyl]-8-hydroxyquinoline-7-carboxylic acid (PubChem CID 54612571) has the molecular formula C24H19N3NaO11S3+ and a molecular weight of 644.62 g/mol. Its IUPAC name is sodium 4-[[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]sulfamoyl]-8-hydroxyquinoline-7-carboxylic acid.

Molecular Properties

Compound Namesodium 4-[[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]sulfamoyl]-8-hydroxyquinoline-7-carboxylic acid
PubChem CID54612571
Molecular FormulaC24H19N3NaO11S3+
Molecular Weight644.62 g/mol
Exact Mass644.01
IUPAC Namesodium 4-[[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.[Na+]
InChIInChI=1S/C24H19N3O11S3.Na/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);/q;+1/b2-1+;
InChIKeyOFYZKWRZNOFRBB-TYYBGVCCSA-N
XLogP-0.31
TPSA251.35 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.62
LogP ≤ 5-0.31
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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Frequently Asked Questions

What is the IUPAC name of sodium 4-[[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]sulfamoyl]-8-hydroxyquinoline-7-carboxylic acid?
The IUPAC name of sodium 4-[[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]sulfamoyl]-8-hydroxyquinoline-7-carboxylic acid (CID 54612571) is sodium 4-[[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]sulfamoyl]-8-hydroxyquinoline-7-carboxylic acid.
What is the SMILES notation for sodium 4-[[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]sulfamoyl]-8-hydroxyquinoline-7-carboxylic acid?
The canonical SMILES for sodium 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.[Na+].
What is the InChIKey of sodium 4-[[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]sulfamoyl]-8-hydroxyquinoline-7-carboxylic acid?
The InChIKey is OFYZKWRZNOFRBB-TYYBGVCCSA-N. The full InChI is InChI=1S/C24H19N3O11S3.Na/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);/q;+1/b2-1+;.
What are the key properties of sodium 4-[[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]sulfamoyl]-8-hydroxyquinoline-7-carboxylic acid?
sodium 4-[[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]sulfamoyl]-8-hydroxyquinoline-7-carboxylic acid has a molecular weight of 644.62 g/mol, XLogP of -0.31, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]sulfamoyl]-8-hydroxyquinoline-7-carboxylic acid is sourced from PubChem (CID 54612571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).