[4-[3,5-bis(carboxymethyliminomethyl)-4-hydroxyphenyl]-2,6-bis(carboxymethyliminomethyl)phenyl]oxidanium

C24H23N4O10+ — CID 142278413

IUPAC[4-[3,5-bis(carboxymethyliminomethyl)-4-hydroxyphenyl]-2,6-bis(carboxymethyliminomethyl)phenyl]oxidanium
SMILESO=C(O)C/N=C/c1cc(-c2cc(/C=N/CC(=O)O)c([OH2+])c(/C=N/CC(=O)O)c2)cc(/C=N/CC(=O)O)c1O
InChIInChI=1S/C24H22N4O10/c29-19(30)9-25-5-15-1-13(2-16(23(15)37)6-26-10-20(31)32)14-3-17(7-27-11-21(33)34)24(38)18(4-14)8-28-12-22(35)36/h1-8,37-38H,9-12H2,(H,29,30)(H,31,32)(H,33,34)(H,35,36)/p+1/b25-5+,26-6+,27-7+,28-8+
InChIKeyTYRAULPMWJNIKS-VWEDYSTHSA-O
MW527.47 g/mol
LogP0.51
Rot. Bonds13

About [4-[3,5-bis(carboxymethyliminomethyl)-4-hydroxyphenyl]-2,6-bis(carboxymethyliminomethyl)phenyl]oxidanium

[4-[3,5-bis(carboxymethyliminomethyl)-4-hydroxyphenyl]-2,6-bis(carboxymethyliminomethyl)phenyl]oxidanium (PubChem CID 142278413) has the molecular formula C24H23N4O10+ and a molecular weight of 527.47 g/mol. Its IUPAC name is [4-[3,5-bis(carboxymethyliminomethyl)-4-hydroxyphenyl]-2,6-bis(carboxymethyliminomethyl)phenyl]oxidanium.

Molecular Properties

Compound Name[4-[3,5-bis(carboxymethyliminomethyl)-4-hydroxyphenyl]-2,6-bis(carboxymethyliminomethyl)phenyl]oxidanium
PubChem CID142278413
Molecular FormulaC24H23N4O10+
Molecular Weight527.47 g/mol
Exact Mass527.14
IUPAC Name[4-[3,5-bis(carboxymethyliminomethyl)-4-hydroxyphenyl]-2,6-bis(carboxymethyliminomethyl)phenyl]oxidanium
SMILESO=C(O)C/N=C/c1cc(-c2cc(/C=N/CC(=O)O)c([OH2+])c(/C=N/CC(=O)O)c2)cc(/C=N/CC(=O)O)c1O
InChIInChI=1S/C24H22N4O10/c29-19(30)9-25-5-15-1-13(2-16(23(15)37)6-26-10-20(31)32)14-3-17(7-27-11-21(33)34)24(38)18(4-14)8-28-12-22(35)36/h1-8,37-38H,9-12H2,(H,29,30)(H,31,32)(H,33,34)(H,35,36)/p+1/b25-5+,26-6+,27-7+,28-8+
InChIKeyTYRAULPMWJNIKS-VWEDYSTHSA-O
XLogP0.51
TPSA241.77 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.47
LogP ≤ 50.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[3,5-bis(carboxymethyliminomethyl)-4-hydroxyphenyl]-2,6-bis(carboxymethyliminomethyl)phenyl]oxidanium?
The IUPAC name of [4-[3,5-bis(carboxymethyliminomethyl)-4-hydroxyphenyl]-2,6-bis(carboxymethyliminomethyl)phenyl]oxidanium (CID 142278413) is [4-[3,5-bis(carboxymethyliminomethyl)-4-hydroxyphenyl]-2,6-bis(carboxymethyliminomethyl)phenyl]oxidanium.
What is the SMILES notation for [4-[3,5-bis(carboxymethyliminomethyl)-4-hydroxyphenyl]-2,6-bis(carboxymethyliminomethyl)phenyl]oxidanium?
The canonical SMILES for [4-[3,5-bis(carboxymethyliminomethyl)-4-hydroxyphenyl]-2,6-bis(carboxymethyliminomethyl)phenyl]oxidanium is O=C(O)C/N=C/c1cc(-c2cc(/C=N/CC(=O)O)c([OH2+])c(/C=N/CC(=O)O)c2)cc(/C=N/CC(=O)O)c1O.
What is the InChIKey of [4-[3,5-bis(carboxymethyliminomethyl)-4-hydroxyphenyl]-2,6-bis(carboxymethyliminomethyl)phenyl]oxidanium?
The InChIKey is TYRAULPMWJNIKS-VWEDYSTHSA-O. The full InChI is InChI=1S/C24H22N4O10/c29-19(30)9-25-5-15-1-13(2-16(23(15)37)6-26-10-20(31)32)14-3-17(7-27-11-21(33)34)24(38)18(4-14)8-28-12-22(35)36/h1-8,37-38H,9-12H2,(H,29,30)(H,31,32)(H,33,34)(H,35,36)/p+1/b25-5+,26-6+,27-7+,28-8+.
What are the key properties of [4-[3,5-bis(carboxymethyliminomethyl)-4-hydroxyphenyl]-2,6-bis(carboxymethyliminomethyl)phenyl]oxidanium?
[4-[3,5-bis(carboxymethyliminomethyl)-4-hydroxyphenyl]-2,6-bis(carboxymethyliminomethyl)phenyl]oxidanium has a molecular weight of 527.47 g/mol, XLogP of 0.51, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3,5-bis(carboxymethyliminomethyl)-4-hydroxyphenyl]-2,6-bis(carboxymethyliminomethyl)phenyl]oxidanium is sourced from PubChem (CID 142278413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).