3,5-dihydroxy-2-methanidylbenzoic acid;iron;bis(2,3,5-trihydroxybenzoic acid)

C22H19FeO14- — CID 159694959

IUPAC3,5-dihydroxy-2-methanidylbenzoic acid;iron;bis(2,3,5-trihydroxybenzoic acid)
SMILESO=C(O)c1cc(O)cc(O)c1O.O=C(O)c1cc(O)cc(O)c1O.[CH2-]c1c(O)cc(O)cc1C(=O)O.[Fe]
InChIInChI=1S/C8H7O4.2C7H6O5.Fe/c1-4-6(8(11)12)2-5(9)3-7(4)10;2*8-3-1-4(7(11)12)6(10)5(9)2-3;/h2-3,9-10H,1H2,(H,11,12);2*1-2,8-10H,(H,11,12);/q-1;;;
InChIKeyMNIYUJULMMDNTM-UHFFFAOYSA-N
MW563.23 g/mol
LogP1.98
Rot. Bonds3

About 3,5-dihydroxy-2-methanidylbenzoic acid;iron;bis(2,3,5-trihydroxybenzoic acid)

3,5-dihydroxy-2-methanidylbenzoic acid;iron;bis(2,3,5-trihydroxybenzoic acid) (PubChem CID 159694959) has the molecular formula C22H19FeO14- and a molecular weight of 563.23 g/mol. Its IUPAC name is 3,5-dihydroxy-2-methanidylbenzoic acid;iron;bis(2,3,5-trihydroxybenzoic acid).

Molecular Properties

Compound Name3,5-dihydroxy-2-methanidylbenzoic acid;iron;bis(2,3,5-trihydroxybenzoic acid)
PubChem CID159694959
Molecular FormulaC22H19FeO14-
Molecular Weight563.23 g/mol
Exact Mass563.01
IUPAC Name3,5-dihydroxy-2-methanidylbenzoic acid;iron;bis(2,3,5-trihydroxybenzoic acid)
SMILESO=C(O)c1cc(O)cc(O)c1O.O=C(O)c1cc(O)cc(O)c1O.[CH2-]c1c(O)cc(O)cc1C(=O)O.[Fe]
InChIInChI=1S/C8H7O4.2C7H6O5.Fe/c1-4-6(8(11)12)2-5(9)3-7(4)10;2*8-3-1-4(7(11)12)6(10)5(9)2-3;/h2-3,9-10H,1H2,(H,11,12);2*1-2,8-10H,(H,11,12);/q-1;;;
InChIKeyMNIYUJULMMDNTM-UHFFFAOYSA-N
XLogP1.98
TPSA273.74 Ų
H-Bond Donors11
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500563.23
LogP ≤ 51.98
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 3,5-dihydroxy-2-methanidylbenzoic acid;iron;bis(2,3,5-trihydroxybenzoic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-dihydroxybenzoic acid
CID 1491
2,3-dihydroxy-5-propan-2-ylbenzoic acid
CID 59643026
2,5-dihydroxy-3-(methylcarbamoyl)benzoic acid
CID 156852362
2,3-difluoro-5-hydroxybenzoic acid
CID 26596765
3-[[bis[(3-carboxy-2,5-dihydroxyphenyl)methyl]amino]methyl]-2,5-dihydroxybenzoic acid
CID 156760862
4-hydroxyphthalic acid;hydrate
CID 171991193
ethyl 2,3,5-trihydroxybenzoate
CID 139843169
2-bromo-5-hydroxy-3-methylbenzoic acid
CID 66726623
2,5-dihydroxybenzoic acid;dihydrate
CID 140769659
5-hydroxy-2-(2,4,6-trihydroxybenzoyl)oxybenzoic acid
CID 57113507
4-[[3-[(4-carboxy-3-hydroxyphenyl)carbamoyl]-2,5-dihydroxybenzoyl]amino]-2-hydroxybenzoic acid
CID 156760534
3,5-dichloro-2,4-dihydroxybenzoic acid;2,4-dihydroxybenzoic acid
CID 161415346

Frequently Asked Questions

What is the IUPAC name of 3,5-dihydroxy-2-methanidylbenzoic acid;iron;bis(2,3,5-trihydroxybenzoic acid)?
The IUPAC name of 3,5-dihydroxy-2-methanidylbenzoic acid;iron;bis(2,3,5-trihydroxybenzoic acid) (CID 159694959) is 3,5-dihydroxy-2-methanidylbenzoic acid;iron;bis(2,3,5-trihydroxybenzoic acid).
What is the SMILES notation for 3,5-dihydroxy-2-methanidylbenzoic acid;iron;bis(2,3,5-trihydroxybenzoic acid)?
The canonical SMILES for 3,5-dihydroxy-2-methanidylbenzoic acid;iron;bis(2,3,5-trihydroxybenzoic acid) is O=C(O)c1cc(O)cc(O)c1O.O=C(O)c1cc(O)cc(O)c1O.[CH2-]c1c(O)cc(O)cc1C(=O)O.[Fe].
What is the InChIKey of 3,5-dihydroxy-2-methanidylbenzoic acid;iron;bis(2,3,5-trihydroxybenzoic acid)?
The InChIKey is MNIYUJULMMDNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7O4.2C7H6O5.Fe/c1-4-6(8(11)12)2-5(9)3-7(4)10;2*8-3-1-4(7(11)12)6(10)5(9)2-3;/h2-3,9-10H,1H2,(H,11,12);2*1-2,8-10H,(H,11,12);/q-1;;;.
What are the key properties of 3,5-dihydroxy-2-methanidylbenzoic acid;iron;bis(2,3,5-trihydroxybenzoic acid)?
3,5-dihydroxy-2-methanidylbenzoic acid;iron;bis(2,3,5-trihydroxybenzoic acid) has a molecular weight of 563.23 g/mol, XLogP of 1.98, 3 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydroxy-2-methanidylbenzoic acid;iron;bis(2,3,5-trihydroxybenzoic acid) is sourced from PubChem (CID 159694959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).