bis(5-amino-2-(4-amino-2-carboxyphenyl)benzoic acid);hydrate

C28H26N4O9 — CID 174768494

IUPACbis(5-amino-2-(4-amino-2-carboxyphenyl)benzoic acid);hydrate
SMILESNc1ccc(-c2ccc(N)cc2C(=O)O)c(C(=O)O)c1.Nc1ccc(-c2ccc(N)cc2C(=O)O)c(C(=O)O)c1.O
InChIInChI=1S/2C14H12N2O4.H2O/c2*15-7-1-3-9(11(5-7)13(17)18)10-4-2-8(16)6-12(10)14(19)20;/h2*1-6H,15-16H2,(H,17,18)(H,19,20);1H2
InChIKeyQHWMCNLJJXQXPY-UHFFFAOYSA-N
MW562.54 g/mol
LogP3.00
Rot. Bonds6

About bis(5-amino-2-(4-amino-2-carboxyphenyl)benzoic acid);hydrate

bis(5-amino-2-(4-amino-2-carboxyphenyl)benzoic acid);hydrate (PubChem CID 174768494) has the molecular formula C28H26N4O9 and a molecular weight of 562.54 g/mol. Its IUPAC name is bis(5-amino-2-(4-amino-2-carboxyphenyl)benzoic acid);hydrate.

Molecular Properties

Compound Namebis(5-amino-2-(4-amino-2-carboxyphenyl)benzoic acid);hydrate
PubChem CID174768494
Molecular FormulaC28H26N4O9
Molecular Weight562.54 g/mol
Exact Mass562.17
IUPAC Namebis(5-amino-2-(4-amino-2-carboxyphenyl)benzoic acid);hydrate
SMILESNc1ccc(-c2ccc(N)cc2C(=O)O)c(C(=O)O)c1.Nc1ccc(-c2ccc(N)cc2C(=O)O)c(C(=O)O)c1.O
InChIInChI=1S/2C14H12N2O4.H2O/c2*15-7-1-3-9(11(5-7)13(17)18)10-4-2-8(16)6-12(10)14(19)20;/h2*1-6H,15-16H2,(H,17,18)(H,19,20);1H2
InChIKeyQHWMCNLJJXQXPY-UHFFFAOYSA-N
XLogP3.00
TPSA284.78 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.54
LogP ≤ 53.00
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-(5-amino-2-carboxyphenyl)benzoic acid
CID 22096985
5-amino-2-[2-(4-amino-2-carboxyphenyl)-3-[2,3-bis(4-amino-2-carboxyphenyl)phenoxy]phenyl]benzoic acid
CID 141406920
dipotassium;5-amino-2-hydroxybenzoic acid;hydride
CID 173393378
5-amino-2-hydroxybenzoic acid;methanol
CID 143451983
CID 131855870
CID 131855870
methyl 5-amino-2-(4-amino-2-methoxycarbonylphenyl)benzoate
CID 11109368
4-aminobenzoic acid;4-aminophthalic acid
CID 69300442
5-(4-aminophenoxy)-2-[4-(4-aminophenoxy)-2-hydroxyphenyl]benzoic acid
CID 175703106
2-(2-carboxy-4-sulfophenyl)-5-sulfobenzoic acid
CID 178078504
4-amino-2-hydroxybenzoic acid;dihydrochloride
CID 140557780
(5-amino-2-carboxyphenyl)mercury
CID 3029231
4-amino-2-(chloromethyl)benzoic acid
CID 18504952

Frequently Asked Questions

What is the IUPAC name of bis(5-amino-2-(4-amino-2-carboxyphenyl)benzoic acid);hydrate?
The IUPAC name of bis(5-amino-2-(4-amino-2-carboxyphenyl)benzoic acid);hydrate (CID 174768494) is bis(5-amino-2-(4-amino-2-carboxyphenyl)benzoic acid);hydrate.
What is the SMILES notation for bis(5-amino-2-(4-amino-2-carboxyphenyl)benzoic acid);hydrate?
The canonical SMILES for bis(5-amino-2-(4-amino-2-carboxyphenyl)benzoic acid);hydrate is Nc1ccc(-c2ccc(N)cc2C(=O)O)c(C(=O)O)c1.Nc1ccc(-c2ccc(N)cc2C(=O)O)c(C(=O)O)c1.O.
What is the InChIKey of bis(5-amino-2-(4-amino-2-carboxyphenyl)benzoic acid);hydrate?
The InChIKey is QHWMCNLJJXQXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H12N2O4.H2O/c2*15-7-1-3-9(11(5-7)13(17)18)10-4-2-8(16)6-12(10)14(19)20;/h2*1-6H,15-16H2,(H,17,18)(H,19,20);1H2.
What are the key properties of bis(5-amino-2-(4-amino-2-carboxyphenyl)benzoic acid);hydrate?
bis(5-amino-2-(4-amino-2-carboxyphenyl)benzoic acid);hydrate has a molecular weight of 562.54 g/mol, XLogP of 3.00, 6 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-amino-2-(4-amino-2-carboxyphenyl)benzoic acid);hydrate is sourced from PubChem (CID 174768494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).