bis(2-amino-5-(4-amino-3-carboxyphenyl)benzoic acid);hydrate

C28H26N4O9 — CID 174768508

IUPACbis(2-amino-5-(4-amino-3-carboxyphenyl)benzoic acid);hydrate
SMILESNc1ccc(-c2ccc(N)c(C(=O)O)c2)cc1C(=O)O.Nc1ccc(-c2ccc(N)c(C(=O)O)c2)cc1C(=O)O.O
InChIInChI=1S/2C14H12N2O4.H2O/c2*15-11-3-1-7(5-9(11)13(17)18)8-2-4-12(16)10(6-8)14(19)20;/h2*1-6H,15-16H2,(H,17,18)(H,19,20);1H2
InChIKeyMSFANDRLFXIZDX-UHFFFAOYSA-N
MW562.54 g/mol
LogP3.00
Rot. Bonds6

About bis(2-amino-5-(4-amino-3-carboxyphenyl)benzoic acid);hydrate

bis(2-amino-5-(4-amino-3-carboxyphenyl)benzoic acid);hydrate (PubChem CID 174768508) has the molecular formula C28H26N4O9 and a molecular weight of 562.54 g/mol. Its IUPAC name is bis(2-amino-5-(4-amino-3-carboxyphenyl)benzoic acid);hydrate.

Molecular Properties

Compound Namebis(2-amino-5-(4-amino-3-carboxyphenyl)benzoic acid);hydrate
PubChem CID174768508
Molecular FormulaC28H26N4O9
Molecular Weight562.54 g/mol
Exact Mass562.17
IUPAC Namebis(2-amino-5-(4-amino-3-carboxyphenyl)benzoic acid);hydrate
SMILESNc1ccc(-c2ccc(N)c(C(=O)O)c2)cc1C(=O)O.Nc1ccc(-c2ccc(N)c(C(=O)O)c2)cc1C(=O)O.O
InChIInChI=1S/2C14H12N2O4.H2O/c2*15-11-3-1-7(5-9(11)13(17)18)8-2-4-12(16)10(6-8)14(19)20;/h2*1-6H,15-16H2,(H,17,18)(H,19,20);1H2
InChIKeyMSFANDRLFXIZDX-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

2-amino-5-(4-amino-3-methylphenyl)benzoic acid
CID 143962907
CID 144689894
CID 144689894
2-amino-5-phenylbenzoic acid;methyl 2-amino-5-phenylbenzoate
CID 159000318
2-amino-5-[4-chloro-3-(trifluoromethyl)phenyl]benzoic acid
CID 23005098
2-amino-5-thiophen-2-ylbenzoic acid
CID 16768750
bis(2-amino-5-bromobenzoic acid);cobalt
CID 5074264
bis(2-amino-5-bromobenzoic acid);nickel
CID 4112549
2-aminobenzoic acid;hydrate
CID 70144361
2-amino-5-(4-amino-3-carboxyphenyl)sulfanylbenzoic acid
CID 22061775
4-(4-amino-3-methylphenyl)benzoic acid
CID 23005198
CID 123193629
CID 123193629
3-amino-2-(4-amino-3-bromophenyl)-4-bromobenzoic acid
CID 152539413

Frequently Asked Questions

What is the IUPAC name of bis(2-amino-5-(4-amino-3-carboxyphenyl)benzoic acid);hydrate?
The IUPAC name of bis(2-amino-5-(4-amino-3-carboxyphenyl)benzoic acid);hydrate (CID 174768508) is bis(2-amino-5-(4-amino-3-carboxyphenyl)benzoic acid);hydrate.
What is the SMILES notation for bis(2-amino-5-(4-amino-3-carboxyphenyl)benzoic acid);hydrate?
The canonical SMILES for bis(2-amino-5-(4-amino-3-carboxyphenyl)benzoic acid);hydrate is Nc1ccc(-c2ccc(N)c(C(=O)O)c2)cc1C(=O)O.Nc1ccc(-c2ccc(N)c(C(=O)O)c2)cc1C(=O)O.O.
What is the InChIKey of bis(2-amino-5-(4-amino-3-carboxyphenyl)benzoic acid);hydrate?
The InChIKey is MSFANDRLFXIZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H12N2O4.H2O/c2*15-11-3-1-7(5-9(11)13(17)18)8-2-4-12(16)10(6-8)14(19)20;/h2*1-6H,15-16H2,(H,17,18)(H,19,20);1H2.
What are the key properties of bis(2-amino-5-(4-amino-3-carboxyphenyl)benzoic acid);hydrate?
bis(2-amino-5-(4-amino-3-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(2-amino-5-(4-amino-3-carboxyphenyl)benzoic acid);hydrate is sourced from PubChem (CID 174768508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).