bis(N-(2-aminophenyl)-2,3-dihydroxybenzamide);bis(2,3-dihydroxybenzaldehyde);iron;methylideneiron;dihydrate

C41H42Fe2N4O14 — CID 155748488

IUPACbis(N-(2-aminophenyl)-2,3-dihydroxybenzamide);bis(2,3-dihydroxybenzaldehyde);iron;methylideneiron;dihydrate
SMILESC=[Fe].Nc1ccccc1NC(=O)c1cccc(O)c1O.Nc1ccccc1NC(=O)c1cccc(O)c1O.O.O.O=Cc1cccc(O)c1O.O=Cc1cccc(O)c1O.[Fe]
InChIInChI=1S/2C13H12N2O3.2C7H6O3.CH2.2Fe.2H2O/c2*14-9-5-1-2-6-10(9)15-13(18)8-4-3-7-11(16)12(8)17;2*8-4-5-2-1-3-6(9)7(5)10;;;;;/h2*1-7,16-17H,14H2,(H,15,18);2*1-4,9-10H;1H2;;;2*1H2
InChIKeyUPLSWVNAJXVCBW-UHFFFAOYSA-N
MW926.49 g/mol
LogP4.00
Rot. Bonds6

About bis(N-(2-aminophenyl)-2,3-dihydroxybenzamide);bis(2,3-dihydroxybenzaldehyde);iron;methylideneiron;dihydrate

bis(N-(2-aminophenyl)-2,3-dihydroxybenzamide);bis(2,3-dihydroxybenzaldehyde);iron;methylideneiron;dihydrate (PubChem CID 155748488) has the molecular formula C41H42Fe2N4O14 and a molecular weight of 926.49 g/mol. Its IUPAC name is bis(N-(2-aminophenyl)-2,3-dihydroxybenzamide);bis(2,3-dihydroxybenzaldehyde);iron;methylideneiron;dihydrate.

Molecular Properties

Compound Namebis(N-(2-aminophenyl)-2,3-dihydroxybenzamide);bis(2,3-dihydroxybenzaldehyde);iron;methylideneiron;dihydrate
PubChem CID155748488
Molecular FormulaC41H42Fe2N4O14
Molecular Weight926.49 g/mol
Exact Mass926.14
IUPAC Namebis(N-(2-aminophenyl)-2,3-dihydroxybenzamide);bis(2,3-dihydroxybenzaldehyde);iron;methylideneiron;dihydrate
SMILESC=[Fe].Nc1ccccc1NC(=O)c1cccc(O)c1O.Nc1ccccc1NC(=O)c1cccc(O)c1O.O.O.O=Cc1cccc(O)c1O.O=Cc1cccc(O)c1O.[Fe]
InChIInChI=1S/2C13H12N2O3.2C7H6O3.CH2.2Fe.2H2O/c2*14-9-5-1-2-6-10(9)15-13(18)8-4-3-7-11(16)12(8)17;2*8-4-5-2-1-3-6(9)7(5)10;;;;;/h2*1-7,16-17H,14H2,(H,15,18);2*1-4,9-10H;1H2;;;2*1H2
InChIKeyUPLSWVNAJXVCBW-UHFFFAOYSA-N
XLogP4.00
TPSA369.22 Ų
H-Bond Donors12
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500926.49
LogP ≤ 54.00
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

N-(2-aminophenyl)-2,3-dihydroxybenzamide;2,3-dihydroxybenzaldehyde;2,3-dihydroxybenzamide;2,3-dihydroxy-N-phenylbenzamide;iron;dihydrate
CID 155748467
2,3-dihydroxybenzaldehyde
CID 159243971
3-amino-N-(2-bromophenyl)-2-hydroxybenzamide
CID 113386337
N-(2-aminophenyl)-2-chlorobenzamide
CID 684680
N-(2,3-difluorophenyl)-2,3-dihydroxybenzamide
CID 114344008
N-(2-aminophenyl)-4-fluoro-2-hydroxybenzamide
CID 107012970
N-(4-amino-2-fluorophenyl)-2,3-dihydroxybenzamide
CID 114343189
N-(2,4-dihydroxyphenyl)-2-formylbenzamide
CID 88891446
N-(2-carbamothioyl-3-fluorophenyl)-2,3-dihydroxybenzamide
CID 114343600
N-(4-amino-3-fluorophenyl)-2,3-dihydroxybenzamide
CID 114343222
5-amino-2-[(2,3-dihydroxybenzoyl)amino]benzoic acid
CID 114343199
benzene-1,2-diamine;2-hydroxybenzaldehyde
CID 22463498

Frequently Asked Questions

What is the IUPAC name of bis(N-(2-aminophenyl)-2,3-dihydroxybenzamide);bis(2,3-dihydroxybenzaldehyde);iron;methylideneiron;dihydrate?
The IUPAC name of bis(N-(2-aminophenyl)-2,3-dihydroxybenzamide);bis(2,3-dihydroxybenzaldehyde);iron;methylideneiron;dihydrate (CID 155748488) is bis(N-(2-aminophenyl)-2,3-dihydroxybenzamide);bis(2,3-dihydroxybenzaldehyde);iron;methylideneiron;dihydrate.
What is the SMILES notation for bis(N-(2-aminophenyl)-2,3-dihydroxybenzamide);bis(2,3-dihydroxybenzaldehyde);iron;methylideneiron;dihydrate?
The canonical SMILES for bis(N-(2-aminophenyl)-2,3-dihydroxybenzamide);bis(2,3-dihydroxybenzaldehyde);iron;methylideneiron;dihydrate is C=[Fe].Nc1ccccc1NC(=O)c1cccc(O)c1O.Nc1ccccc1NC(=O)c1cccc(O)c1O.O.O.O=Cc1cccc(O)c1O.O=Cc1cccc(O)c1O.[Fe].
What is the InChIKey of bis(N-(2-aminophenyl)-2,3-dihydroxybenzamide);bis(2,3-dihydroxybenzaldehyde);iron;methylideneiron;dihydrate?
The InChIKey is UPLSWVNAJXVCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H12N2O3.2C7H6O3.CH2.2Fe.2H2O/c2*14-9-5-1-2-6-10(9)15-13(18)8-4-3-7-11(16)12(8)17;2*8-4-5-2-1-3-6(9)7(5)10;;;;;/h2*1-7,16-17H,14H2,(H,15,18);2*1-4,9-10H;1H2;;;2*1H2.
What are the key properties of bis(N-(2-aminophenyl)-2,3-dihydroxybenzamide);bis(2,3-dihydroxybenzaldehyde);iron;methylideneiron;dihydrate?
bis(N-(2-aminophenyl)-2,3-dihydroxybenzamide);bis(2,3-dihydroxybenzaldehyde);iron;methylideneiron;dihydrate has a molecular weight of 926.49 g/mol, XLogP of 4.00, 6 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-(2-aminophenyl)-2,3-dihydroxybenzamide);bis(2,3-dihydroxybenzaldehyde);iron;methylideneiron;dihydrate is sourced from PubChem (CID 155748488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).