5-[(2E)-2-[(5E)-5-[(2-hydroxy-3,5-dinitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]naphthalene-2-sulfonic acid

C22H14N6O10S — CID 58810932

IUPAC5-[(2E)-2-[(5E)-5-[(2-hydroxy-3,5-dinitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]naphthalene-2-sulfonic acid
SMILESO=c1cc/c(=N\Nc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)c(=O)/c1=N/Nc1cccc2cc(S(=O)(=O)O)ccc12
InChIInChI=1S/C22H14N6O10S/c29-19-7-6-16(24-25-17-9-12(27(32)33)10-18(21(17)30)28(34)35)22(31)20(19)26-23-15-3-1-2-11-8-13(39(36,37)38)4-5-14(11)15/h1-10,23,25,30H,(H,36,37,38)/b24-16+,26-20+
InChIKeyBAWKLPAQKWUQGC-NTLMQBHESA-N
MW554.45 g/mol
LogP1.06
Rot. Bonds7

About 5-[(2E)-2-[(5E)-5-[(2-hydroxy-3,5-dinitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]naphthalene-2-sulfonic acid

5-[(2E)-2-[(5E)-5-[(2-hydroxy-3,5-dinitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]naphthalene-2-sulfonic acid (PubChem CID 58810932) has the molecular formula C22H14N6O10S and a molecular weight of 554.45 g/mol. Its IUPAC name is 5-[(2E)-2-[(5E)-5-[(2-hydroxy-3,5-dinitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name5-[(2E)-2-[(5E)-5-[(2-hydroxy-3,5-dinitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]naphthalene-2-sulfonic acid
PubChem CID58810932
Molecular FormulaC22H14N6O10S
Molecular Weight554.45 g/mol
Exact Mass554.05
IUPAC Name5-[(2E)-2-[(5E)-5-[(2-hydroxy-3,5-dinitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]naphthalene-2-sulfonic acid
SMILESO=c1cc/c(=N\Nc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)c(=O)/c1=N/Nc1cccc2cc(S(=O)(=O)O)ccc12
InChIInChI=1S/C22H14N6O10S/c29-19-7-6-16(24-25-17-9-12(27(32)33)10-18(21(17)30)28(34)35)22(31)20(19)26-23-15-3-1-2-11-8-13(39(36,37)38)4-5-14(11)15/h1-10,23,25,30H,(H,36,37,38)/b24-16+,26-20+
InChIKeyBAWKLPAQKWUQGC-NTLMQBHESA-N
XLogP1.06
TPSA243.80 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.45
LogP ≤ 51.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2E)-2-[(5E)-5-[(2-hydroxy-3,5-dinitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]naphthalene-2-sulfonic acid?
The IUPAC name of 5-[(2E)-2-[(5E)-5-[(2-hydroxy-3,5-dinitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]naphthalene-2-sulfonic acid (CID 58810932) is 5-[(2E)-2-[(5E)-5-[(2-hydroxy-3,5-dinitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]naphthalene-2-sulfonic acid.
What is the SMILES notation for 5-[(2E)-2-[(5E)-5-[(2-hydroxy-3,5-dinitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]naphthalene-2-sulfonic acid?
The canonical SMILES for 5-[(2E)-2-[(5E)-5-[(2-hydroxy-3,5-dinitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]naphthalene-2-sulfonic acid is O=c1cc/c(=N\Nc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)c(=O)/c1=N/Nc1cccc2cc(S(=O)(=O)O)ccc12.
What is the InChIKey of 5-[(2E)-2-[(5E)-5-[(2-hydroxy-3,5-dinitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]naphthalene-2-sulfonic acid?
The InChIKey is BAWKLPAQKWUQGC-NTLMQBHESA-N. The full InChI is InChI=1S/C22H14N6O10S/c29-19-7-6-16(24-25-17-9-12(27(32)33)10-18(21(17)30)28(34)35)22(31)20(19)26-23-15-3-1-2-11-8-13(39(36,37)38)4-5-14(11)15/h1-10,23,25,30H,(H,36,37,38)/b24-16+,26-20+.
What are the key properties of 5-[(2E)-2-[(5E)-5-[(2-hydroxy-3,5-dinitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]naphthalene-2-sulfonic acid?
5-[(2E)-2-[(5E)-5-[(2-hydroxy-3,5-dinitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]naphthalene-2-sulfonic acid has a molecular weight of 554.45 g/mol, XLogP of 1.06, 7 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E)-2-[(5E)-5-[(2-hydroxy-3,5-dinitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 58810932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).