sodium 2-hydroxy-5-[(E)-[[(Z)-(4-hydroxy-3-sulfophenyl)methylideneamino]carbamoylhydrazinylidene]methyl]benzenesulfonic acid

C15H14N4NaO9S2+ — CID 135422086

IUPACsodium 2-hydroxy-5-[(E)-[[(Z)-(4-hydroxy-3-sulfophenyl)methylideneamino]carbamoylhydrazinylidene]methyl]benzenesulfonic acid
SMILESO=C(N/N=C\c1ccc(O)c(S(=O)(=O)O)c1)N/N=C/c1ccc(O)c(S(=O)(=O)O)c1.[Na+]
InChIInChI=1S/C15H14N4O9S2.Na/c20-11-3-1-9(5-13(11)29(23,24)25)7-16-18-15(22)19-17-8-10-2-4-12(21)14(6-10)30(26,27)28;/h1-8,20-21H,(H2,18,19,22)(H,23,24,25)(H,26,27,28);/q;+1/b16-7-,17-8+;
InChIKeyZQDISUXVKVCODB-CWJCMSRKSA-N
MW481.42 g/mol
LogP-2.74
Rot. Bonds6

About sodium 2-hydroxy-5-[(E)-[[(Z)-(4-hydroxy-3-sulfophenyl)methylideneamino]carbamoylhydrazinylidene]methyl]benzenesulfonic acid

sodium 2-hydroxy-5-[(E)-[[(Z)-(4-hydroxy-3-sulfophenyl)methylideneamino]carbamoylhydrazinylidene]methyl]benzenesulfonic acid (PubChem CID 135422086) has the molecular formula C15H14N4NaO9S2+ and a molecular weight of 481.42 g/mol. Its IUPAC name is sodium 2-hydroxy-5-[(E)-[[(Z)-(4-hydroxy-3-sulfophenyl)methylideneamino]carbamoylhydrazinylidene]methyl]benzenesulfonic acid.

Molecular Properties

Compound Namesodium 2-hydroxy-5-[(E)-[[(Z)-(4-hydroxy-3-sulfophenyl)methylideneamino]carbamoylhydrazinylidene]methyl]benzenesulfonic acid
PubChem CID135422086
Molecular FormulaC15H14N4NaO9S2+
Molecular Weight481.42 g/mol
Exact Mass481.01
IUPAC Namesodium 2-hydroxy-5-[(E)-[[(Z)-(4-hydroxy-3-sulfophenyl)methylideneamino]carbamoylhydrazinylidene]methyl]benzenesulfonic acid
SMILESO=C(N/N=C\c1ccc(O)c(S(=O)(=O)O)c1)N/N=C/c1ccc(O)c(S(=O)(=O)O)c1.[Na+]
InChIInChI=1S/C15H14N4O9S2.Na/c20-11-3-1-9(5-13(11)29(23,24)25)7-16-18-15(22)19-17-8-10-2-4-12(21)14(6-10)30(26,27)28;/h1-8,20-21H,(H2,18,19,22)(H,23,24,25)(H,26,27,28);/q;+1/b16-7-,17-8+;
InChIKeyZQDISUXVKVCODB-CWJCMSRKSA-N
XLogP-2.74
TPSA215.05 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.42
LogP ≤ 5-2.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-[(Z)-[(E)-[(2Z)-1,2-diamino-2-[(Z)-(4-hydroxy-3-sulfophenyl)methylidenehydrazinylidene]ethylidene]hydrazinylidene]methyl]-2-hydroxybenzenesulfonic acid
CID 135422044
5-[(E)-[(Z)-[(2Z)-1,2-diamino-2-[(E)-(4-hydroxy-3-sulfophenyl)methylidenehydrazinylidene]ethylidene]hydrazinylidene]methyl]-2-hydroxybenzenesulfonic acid
CID 135666308
sodium 2-methoxy-5-[(E)-[[2-[(2E)-2-[(4-methoxy-3-sulfophenyl)methylidene]hydrazinyl]-2-oxoacetyl]hydrazinylidene]methyl]benzenesulfonic acid
CID 54605292
1,3-bis[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea
CID 135458974
sodium 2-[(E)-[[(Z)-(2-sulfophenyl)methylideneamino]carbamoylhydrazinylidene]methyl]benzenesulfonic acid
CID 54605533
1-[(Z)-(4-hydroxyphenyl)methylideneamino]-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea
CID 135408538
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]acetamide;hydrate
CID 139076968
2-hydroxy-5-[(E)-3-(4-hydroxy-3-sulfophenyl)-3-oxoprop-1-enyl]benzenesulfonic acid
CID 169079970
1-[(Z)-(4-fluorophenyl)methylideneamino]-3-[(4-fluorophenyl)methylideneamino]urea
CID 5383880
5-[(carbamothioylhydrazinylidene)methyl]-2-methoxybenzenesulfonic acid
CID 5035221
1-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-[(3,4-dimethoxyphenyl)methylideneamino]urea
CID 5355980
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-hydroxyacetamide
CID 135435759

Frequently Asked Questions

What is the IUPAC name of sodium 2-hydroxy-5-[(E)-[[(Z)-(4-hydroxy-3-sulfophenyl)methylideneamino]carbamoylhydrazinylidene]methyl]benzenesulfonic acid?
The IUPAC name of sodium 2-hydroxy-5-[(E)-[[(Z)-(4-hydroxy-3-sulfophenyl)methylideneamino]carbamoylhydrazinylidene]methyl]benzenesulfonic acid (CID 135422086) is sodium 2-hydroxy-5-[(E)-[[(Z)-(4-hydroxy-3-sulfophenyl)methylideneamino]carbamoylhydrazinylidene]methyl]benzenesulfonic acid.
What is the SMILES notation for sodium 2-hydroxy-5-[(E)-[[(Z)-(4-hydroxy-3-sulfophenyl)methylideneamino]carbamoylhydrazinylidene]methyl]benzenesulfonic acid?
The canonical SMILES for sodium 2-hydroxy-5-[(E)-[[(Z)-(4-hydroxy-3-sulfophenyl)methylideneamino]carbamoylhydrazinylidene]methyl]benzenesulfonic acid is O=C(N/N=C\c1ccc(O)c(S(=O)(=O)O)c1)N/N=C/c1ccc(O)c(S(=O)(=O)O)c1.[Na+].
What is the InChIKey of sodium 2-hydroxy-5-[(E)-[[(Z)-(4-hydroxy-3-sulfophenyl)methylideneamino]carbamoylhydrazinylidene]methyl]benzenesulfonic acid?
The InChIKey is ZQDISUXVKVCODB-CWJCMSRKSA-N. The full InChI is InChI=1S/C15H14N4O9S2.Na/c20-11-3-1-9(5-13(11)29(23,24)25)7-16-18-15(22)19-17-8-10-2-4-12(21)14(6-10)30(26,27)28;/h1-8,20-21H,(H2,18,19,22)(H,23,24,25)(H,26,27,28);/q;+1/b16-7-,17-8+;.
What are the key properties of sodium 2-hydroxy-5-[(E)-[[(Z)-(4-hydroxy-3-sulfophenyl)methylideneamino]carbamoylhydrazinylidene]methyl]benzenesulfonic acid?
sodium 2-hydroxy-5-[(E)-[[(Z)-(4-hydroxy-3-sulfophenyl)methylideneamino]carbamoylhydrazinylidene]methyl]benzenesulfonic acid has a molecular weight of 481.42 g/mol, XLogP of -2.74, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-hydroxy-5-[(E)-[[(Z)-(4-hydroxy-3-sulfophenyl)methylideneamino]carbamoylhydrazinylidene]methyl]benzenesulfonic acid is sourced from PubChem (CID 135422086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).