2-[2-[4,6-dioxo-5-[(5-sulfonaphthalen-1-yl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]benzoic acid

C23H16N4O7S — CID 73170005

IUPAC2-[2-[4,6-dioxo-5-[(5-sulfonaphthalen-1-yl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]benzoic acid
SMILESO=C(O)c1ccccc1NN=c1ccc(=O)c(=NNc2cccc3c(S(=O)(=O)O)cccc23)c1=O
InChIInChI=1S/C23H16N4O7S/c28-19-12-11-18(26-24-17-8-2-1-5-15(17)23(30)31)22(29)21(19)27-25-16-9-3-7-14-13(16)6-4-10-20(14)35(32,33)34/h1-12,24-25H,(H,30,31)(H,32,33,34)
InChIKeyBPAQVWCYACJIDT-UHFFFAOYSA-N
MW492.47 g/mol
LogP1.24
Rot. Bonds6

About 2-[2-[4,6-dioxo-5-[(5-sulfonaphthalen-1-yl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]benzoic acid

2-[2-[4,6-dioxo-5-[(5-sulfonaphthalen-1-yl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]benzoic acid (PubChem CID 73170005) has the molecular formula C23H16N4O7S and a molecular weight of 492.47 g/mol. Its IUPAC name is 2-[2-[4,6-dioxo-5-[(5-sulfonaphthalen-1-yl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[4,6-dioxo-5-[(5-sulfonaphthalen-1-yl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]benzoic acid
PubChem CID73170005
Molecular FormulaC23H16N4O7S
Molecular Weight492.47 g/mol
Exact Mass492.07
IUPAC Name2-[2-[4,6-dioxo-5-[(5-sulfonaphthalen-1-yl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]benzoic acid
SMILESO=C(O)c1ccccc1NN=c1ccc(=O)c(=NNc2cccc3c(S(=O)(=O)O)cccc23)c1=O
InChIInChI=1S/C23H16N4O7S/c28-19-12-11-18(26-24-17-8-2-1-5-15(17)23(30)31)22(29)21(19)27-25-16-9-3-7-14-13(16)6-4-10-20(14)35(32,33)34/h1-12,24-25H,(H,30,31)(H,32,33,34)
InChIKeyBPAQVWCYACJIDT-UHFFFAOYSA-N
XLogP1.24
TPSA174.59 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.47
LogP ≤ 51.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_acid_A(19)', '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

sodium 4-[(2Z)-2-[(5Z)-4,6-dioxo-5-[(4-sulfonaphthalen-1-yl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]naphthalene-1-sulfonic acid
CID 54598716
2-[(2Z)-2-[(5E)-2,6-dioxo-5-[(3-sulfophenyl)hydrazinylidene]cyclohex-3-en-1-ylidene]hydrazinyl]benzoic acid
CID 20832866
4-[(2Z)-2-[(5Z)-2,6-dioxo-5-[(7-sulfonaphthalen-1-yl)hydrazinylidene]cyclohex-3-en-1-ylidene]hydrazinyl]naphthalene-1-sulfonic acid
CID 138395874
disodium;4-[(2E)-2-[(5Z)-4,6-dioxo-5-[(4-sulfonatonaphthalen-1-yl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]naphthalene-1-sulfonate
CID 71773123
(3Z)-3-[[4-[4-[(2Z)-2-[(5E)-4,6-dioxo-5-[(4-sulfonaphthalen-1-yl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid
CID 54611660
4-[(2E)-2-[(5E)-4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid
CID 58321341
4-[(2E)-2-[(5Z)-4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid
CID 6366478
CID 170839406
CID 170839406
4-[(2E)-2-[(5Z)-5-[(2,3-dimethylphenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid
CID 91617508
disodium;4-[(2Z)-2-[(5Z)-4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]-5-oxido-7-sulfonaphthalene-2-sulfonate
CID 170846787
4-[(2E)-2-[(5Z)-5-[(2,4-dimethylphenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]benzenesulfonic acid
CID 54604875
lithium;2-sulfobenzoic acid;chloride
CID 87872456

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4,6-dioxo-5-[(5-sulfonaphthalen-1-yl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]benzoic acid?
The IUPAC name of 2-[2-[4,6-dioxo-5-[(5-sulfonaphthalen-1-yl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]benzoic acid (CID 73170005) is 2-[2-[4,6-dioxo-5-[(5-sulfonaphthalen-1-yl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 2-[2-[4,6-dioxo-5-[(5-sulfonaphthalen-1-yl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 2-[2-[4,6-dioxo-5-[(5-sulfonaphthalen-1-yl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]benzoic acid is O=C(O)c1ccccc1NN=c1ccc(=O)c(=NNc2cccc3c(S(=O)(=O)O)cccc23)c1=O.
What is the InChIKey of 2-[2-[4,6-dioxo-5-[(5-sulfonaphthalen-1-yl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]benzoic acid?
The InChIKey is BPAQVWCYACJIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O7S/c28-19-12-11-18(26-24-17-8-2-1-5-15(17)23(30)31)22(29)21(19)27-25-16-9-3-7-14-13(16)6-4-10-20(14)35(32,33)34/h1-12,24-25H,(H,30,31)(H,32,33,34).
What are the key properties of 2-[2-[4,6-dioxo-5-[(5-sulfonaphthalen-1-yl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]benzoic acid?
2-[2-[4,6-dioxo-5-[(5-sulfonaphthalen-1-yl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]benzoic acid has a molecular weight of 492.47 g/mol, XLogP of 1.24, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4,6-dioxo-5-[(5-sulfonaphthalen-1-yl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 73170005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).