5-[(Z)-[(E)-[(2Z)-1,2-diamino-2-[(Z)-(4-hydroxy-3-sulfophenyl)methylidenehydrazinylidene]ethylidene]hydrazinylidene]methyl]-2-hydroxybenzenesulfonic acid

C16H16N6O8S2 — CID 135422044

IUPAC5-[(Z)-[(E)-[(2Z)-1,2-diamino-2-[(Z)-(4-hydroxy-3-sulfophenyl)methylidenehydrazinylidene]ethylidene]hydrazinylidene]methyl]-2-hydroxybenzenesulfonic acid
SMILESNC(=N\N=C/c1ccc(O)c(S(=O)(=O)O)c1)/C(N)=N\N=C/c1ccc(O)c(S(=O)(=O)O)c1
InChIInChI=1S/C16H16N6O8S2/c17-15(21-19-7-9-1-3-11(23)13(5-9)31(25,26)27)16(18)22-20-8-10-2-4-12(24)14(6-10)32(28,29)30/h1-8,23-24H,(H2,17,21)(H2,18,22)(H,25,26,27)(H,28,29,30)/b19-7-,20-8-
InChIKeyMINBCDKYDQCJNX-DWVBSFERSA-N
MW484.47 g/mol
LogP-0.33
Rot. Bonds6

About 5-[(Z)-[(E)-[(2Z)-1,2-diamino-2-[(Z)-(4-hydroxy-3-sulfophenyl)methylidenehydrazinylidene]ethylidene]hydrazinylidene]methyl]-2-hydroxybenzenesulfonic acid

5-[(Z)-[(E)-[(2Z)-1,2-diamino-2-[(Z)-(4-hydroxy-3-sulfophenyl)methylidenehydrazinylidene]ethylidene]hydrazinylidene]methyl]-2-hydroxybenzenesulfonic acid (PubChem CID 135422044) has the molecular formula C16H16N6O8S2 and a molecular weight of 484.47 g/mol. Its IUPAC name is 5-[(Z)-[(E)-[(2Z)-1,2-diamino-2-[(Z)-(4-hydroxy-3-sulfophenyl)methylidenehydrazinylidene]ethylidene]hydrazinylidene]methyl]-2-hydroxybenzenesulfonic acid.

Molecular Properties

Compound Name5-[(Z)-[(E)-[(2Z)-1,2-diamino-2-[(Z)-(4-hydroxy-3-sulfophenyl)methylidenehydrazinylidene]ethylidene]hydrazinylidene]methyl]-2-hydroxybenzenesulfonic acid
PubChem CID135422044
Molecular FormulaC16H16N6O8S2
Molecular Weight484.47 g/mol
Exact Mass484.05
IUPAC Name5-[(Z)-[(E)-[(2Z)-1,2-diamino-2-[(Z)-(4-hydroxy-3-sulfophenyl)methylidenehydrazinylidene]ethylidene]hydrazinylidene]methyl]-2-hydroxybenzenesulfonic acid
SMILESNC(=N\N=C/c1ccc(O)c(S(=O)(=O)O)c1)/C(N)=N\N=C/c1ccc(O)c(S(=O)(=O)O)c1
InChIInChI=1S/C16H16N6O8S2/c17-15(21-19-7-9-1-3-11(23)13(5-9)31(25,26)27)16(18)22-20-8-10-2-4-12(24)14(6-10)32(28,29)30/h1-8,23-24H,(H2,17,21)(H2,18,22)(H,25,26,27)(H,28,29,30)/b19-7-,20-8-
InChIKeyMINBCDKYDQCJNX-DWVBSFERSA-N
XLogP-0.33
TPSA250.68 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.47
LogP ≤ 5-0.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 5-[(Z)-[(E)-[(2Z)-1,2-diamino-2-[(Z)-(4-hydroxy-3-sulfophenyl)methylidenehydrazinylidene]ethylidene]hydrazinylidene]methyl]-2-hydroxybenzenesulfonic acid with MolForge

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Related Compounds

5-[(E)-[(Z)-[(2Z)-1,2-diamino-2-[(E)-(4-hydroxy-3-sulfophenyl)methylidenehydrazinylidene]ethylidene]hydrazinylidene]methyl]-2-hydroxybenzenesulfonic acid
CID 135666308
CID 131883887
CID 131883887
sodium 2-hydroxy-5-[(E)-[[(Z)-(4-hydroxy-3-sulfophenyl)methylideneamino]carbamoylhydrazinylidene]methyl]benzenesulfonic acid
CID 135422086
5-[(E)-(diaminomethylidenehydrazinylidene)methyl]-2-methoxybenzenesulfonic acid;hydrochloride
CID 54601430
2-[(3-fluoro-4-hydroxyphenyl)methylideneamino]guanidine
CID 168592367
2-[(Z)-(4-hydroxy-3-methylphenyl)methylideneamino]guanidine
CID 143815352
1-N',2-N'-bis[(Z)-(4-methylphenyl)methylideneamino]ethanediimidamide
CID 171376890
2-amino-4-methanehydrazonoylbenzenesulfonic acid
CID 168530964
2-hydroxy-5-[(E)-3-(4-hydroxy-3-sulfophenyl)-3-oxoprop-1-enyl]benzenesulfonic acid
CID 169079970
1-N',2-N'-bis[(E)-1,3-benzodioxol-5-ylmethylideneamino]ethanediimidamide
CID 98572403
2-[[3-(dimethylsulfamoyl)-4-fluorophenyl]methylideneamino]guanidine
CID 168591730
2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]guanidine
CID 135460252

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-[(E)-[(2Z)-1,2-diamino-2-[(Z)-(4-hydroxy-3-sulfophenyl)methylidenehydrazinylidene]ethylidene]hydrazinylidene]methyl]-2-hydroxybenzenesulfonic acid?
The IUPAC name of 5-[(Z)-[(E)-[(2Z)-1,2-diamino-2-[(Z)-(4-hydroxy-3-sulfophenyl)methylidenehydrazinylidene]ethylidene]hydrazinylidene]methyl]-2-hydroxybenzenesulfonic acid (CID 135422044) is 5-[(Z)-[(E)-[(2Z)-1,2-diamino-2-[(Z)-(4-hydroxy-3-sulfophenyl)methylidenehydrazinylidene]ethylidene]hydrazinylidene]methyl]-2-hydroxybenzenesulfonic acid.
What is the SMILES notation for 5-[(Z)-[(E)-[(2Z)-1,2-diamino-2-[(Z)-(4-hydroxy-3-sulfophenyl)methylidenehydrazinylidene]ethylidene]hydrazinylidene]methyl]-2-hydroxybenzenesulfonic acid?
The canonical SMILES for 5-[(Z)-[(E)-[(2Z)-1,2-diamino-2-[(Z)-(4-hydroxy-3-sulfophenyl)methylidenehydrazinylidene]ethylidene]hydrazinylidene]methyl]-2-hydroxybenzenesulfonic acid is NC(=N\N=C/c1ccc(O)c(S(=O)(=O)O)c1)/C(N)=N\N=C/c1ccc(O)c(S(=O)(=O)O)c1.
What is the InChIKey of 5-[(Z)-[(E)-[(2Z)-1,2-diamino-2-[(Z)-(4-hydroxy-3-sulfophenyl)methylidenehydrazinylidene]ethylidene]hydrazinylidene]methyl]-2-hydroxybenzenesulfonic acid?
The InChIKey is MINBCDKYDQCJNX-DWVBSFERSA-N. The full InChI is InChI=1S/C16H16N6O8S2/c17-15(21-19-7-9-1-3-11(23)13(5-9)31(25,26)27)16(18)22-20-8-10-2-4-12(24)14(6-10)32(28,29)30/h1-8,23-24H,(H2,17,21)(H2,18,22)(H,25,26,27)(H,28,29,30)/b19-7-,20-8-.
What are the key properties of 5-[(Z)-[(E)-[(2Z)-1,2-diamino-2-[(Z)-(4-hydroxy-3-sulfophenyl)methylidenehydrazinylidene]ethylidene]hydrazinylidene]methyl]-2-hydroxybenzenesulfonic acid?
5-[(Z)-[(E)-[(2Z)-1,2-diamino-2-[(Z)-(4-hydroxy-3-sulfophenyl)methylidenehydrazinylidene]ethylidene]hydrazinylidene]methyl]-2-hydroxybenzenesulfonic acid has a molecular weight of 484.47 g/mol, XLogP of -0.33, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-[(E)-[(2Z)-1,2-diamino-2-[(Z)-(4-hydroxy-3-sulfophenyl)methylidenehydrazinylidene]ethylidene]hydrazinylidene]methyl]-2-hydroxybenzenesulfonic acid is sourced from PubChem (CID 135422044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).