5-[[3-[[amino-(diaminomethylideneamino)methylidene]amino]benzoyl]amino]-2-hydroxybenzoic acid

C16H16N6O4 — CID 168604737

IUPAC5-[[3-[[amino-(diaminomethylideneamino)methylidene]amino]benzoyl]amino]-2-hydroxybenzoic acid
SMILESNC(N)=N/C(N)=N/c1cccc(C(=O)Nc2ccc(O)c(C(=O)O)c2)c1
InChIInChI=1S/C16H16N6O4/c17-15(18)22-16(19)21-9-3-1-2-8(6-9)13(24)20-10-4-5-12(23)11(7-10)14(25)26/h1-7,23H,(H,20,24)(H,25,26)(H6,17,18,19,21,22)
InChIKeyDLXQSDILXZHRJD-UHFFFAOYSA-N
MW356.34 g/mol
LogP0.56
Rot. Bonds4

About 5-[[3-[[amino-(diaminomethylideneamino)methylidene]amino]benzoyl]amino]-2-hydroxybenzoic acid

5-[[3-[[amino-(diaminomethylideneamino)methylidene]amino]benzoyl]amino]-2-hydroxybenzoic acid (PubChem CID 168604737) has the molecular formula C16H16N6O4 and a molecular weight of 356.34 g/mol. Its IUPAC name is 5-[[3-[[amino-(diaminomethylideneamino)methylidene]amino]benzoyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[[3-[[amino-(diaminomethylideneamino)methylidene]amino]benzoyl]amino]-2-hydroxybenzoic acid
PubChem CID168604737
Molecular FormulaC16H16N6O4
Molecular Weight356.34 g/mol
Exact Mass356.12
IUPAC Name5-[[3-[[amino-(diaminomethylideneamino)methylidene]amino]benzoyl]amino]-2-hydroxybenzoic acid
SMILESNC(N)=N/C(N)=N/c1cccc(C(=O)Nc2ccc(O)c(C(=O)O)c2)c1
InChIInChI=1S/C16H16N6O4/c17-15(18)22-16(19)21-9-3-1-2-8(6-9)13(24)20-10-4-5-12(23)11(7-10)14(25)26/h1-7,23H,(H,20,24)(H,25,26)(H6,17,18,19,21,22)
InChIKeyDLXQSDILXZHRJD-UHFFFAOYSA-N
XLogP0.56
TPSA189.41 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.34
LogP ≤ 50.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-4-tert-butylbenzamide
CID 168603567
N-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-2-methylbenzamide
CID 168604296
5-[[3-(3-aminopropylcarbamoyl)benzoyl]amino]-2-hydroxybenzoic acid;hydrochloride
CID 78333464
3-[[amino-(diaminomethylideneamino)methylidene]amino]-N-(2-phenylethyl)benzamide
CID 168602932
5-[(2,3-dihydroxybenzoyl)amino]-2-hydroxybenzoic acid
CID 114343235
2-hydroxy-5-[(3-propoxybenzoyl)amino]benzoic acid
CID 28672191
carbonic acid;N-(4-cyclopropylphenyl)-3-(diaminomethylideneamino)benzamide
CID 70184626
3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-3-phenylprop-2-enoic acid
CID 70112147
5-[[3-(2,3-dihydroxypropylamino)benzoyl]amino]-2-hydroxybenzoic acid
CID 168595086
N-[3-[[amino(phenyl)methylidene]amino]phenyl]benzamide
CID 139891874
[1-carboxy-2-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]ethyl]azanide;tungsten
CID 59959764
N-(3-carbamothioylphenyl)-3,4-dihydroxybenzamide
CID 107728355

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[[amino-(diaminomethylideneamino)methylidene]amino]benzoyl]amino]-2-hydroxybenzoic acid?
The IUPAC name of 5-[[3-[[amino-(diaminomethylideneamino)methylidene]amino]benzoyl]amino]-2-hydroxybenzoic acid (CID 168604737) is 5-[[3-[[amino-(diaminomethylideneamino)methylidene]amino]benzoyl]amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[[3-[[amino-(diaminomethylideneamino)methylidene]amino]benzoyl]amino]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[[3-[[amino-(diaminomethylideneamino)methylidene]amino]benzoyl]amino]-2-hydroxybenzoic acid is NC(N)=N/C(N)=N/c1cccc(C(=O)Nc2ccc(O)c(C(=O)O)c2)c1.
What is the InChIKey of 5-[[3-[[amino-(diaminomethylideneamino)methylidene]amino]benzoyl]amino]-2-hydroxybenzoic acid?
The InChIKey is DLXQSDILXZHRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O4/c17-15(18)22-16(19)21-9-3-1-2-8(6-9)13(24)20-10-4-5-12(23)11(7-10)14(25)26/h1-7,23H,(H,20,24)(H,25,26)(H6,17,18,19,21,22).
What are the key properties of 5-[[3-[[amino-(diaminomethylideneamino)methylidene]amino]benzoyl]amino]-2-hydroxybenzoic acid?
5-[[3-[[amino-(diaminomethylideneamino)methylidene]amino]benzoyl]amino]-2-hydroxybenzoic acid has a molecular weight of 356.34 g/mol, XLogP of 0.56, 4 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[[amino-(diaminomethylideneamino)methylidene]amino]benzoyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 168604737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).