disodium;4-[(2Z)-2-[(5Z)-4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]-5-oxido-7-sulfonaphthalene-2-sulfonate

C22H14N4Na2O9S2 — CID 170846787

IUPACdisodium;4-[(2Z)-2-[(5Z)-4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]-5-oxido-7-sulfonaphthalene-2-sulfonate
SMILESO=c1cc/c(=N/Nc2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc([O-])c23)c(=O)/c1=N\Nc1ccccc1.[Na+].[Na+]
InChIInChI=1S/C22H16N4O9S2.2Na/c27-18-7-6-16(22(29)21(18)26-23-13-4-2-1-3-5-13)24-25-17-10-14(36(30,31)32)8-12-9-15(37(33,34)35)11-19(28)20(12)17;;/h1-11,23,25,28H,(H,30,31,32)(H,33,34,35);;/q;2*+1/p-2/b24-16-,26-21-;;
InChIKeyWQDAJUQNWOPBCY-GZINCJTJSA-L
MW588.49 g/mol
LogP-6.48
Rot. Bonds6

About disodium;4-[(2Z)-2-[(5Z)-4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]-5-oxido-7-sulfonaphthalene-2-sulfonate

disodium;4-[(2Z)-2-[(5Z)-4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]-5-oxido-7-sulfonaphthalene-2-sulfonate (PubChem CID 170846787) has the molecular formula C22H14N4Na2O9S2 and a molecular weight of 588.49 g/mol. Its IUPAC name is disodium;4-[(2Z)-2-[(5Z)-4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]-5-oxido-7-sulfonaphthalene-2-sulfonate.

Molecular Properties

Compound Namedisodium;4-[(2Z)-2-[(5Z)-4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]-5-oxido-7-sulfonaphthalene-2-sulfonate
PubChem CID170846787
Molecular FormulaC22H14N4Na2O9S2
Molecular Weight588.49 g/mol
Exact Mass588.00
IUPAC Namedisodium;4-[(2Z)-2-[(5Z)-4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]-5-oxido-7-sulfonaphthalene-2-sulfonate
SMILESO=c1cc/c(=N/Nc2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc([O-])c23)c(=O)/c1=N\Nc1ccccc1.[Na+].[Na+]
InChIInChI=1S/C22H16N4O9S2.2Na/c27-18-7-6-16(22(29)21(18)26-23-13-4-2-1-3-5-13)24-25-17-10-14(36(30,31)32)8-12-9-15(37(33,34)35)11-19(28)20(12)17;;/h1-11,23,25,28H,(H,30,31,32)(H,33,34,35);;/q;2*+1/p-2/b24-16-,26-21-;;
InChIKeyWQDAJUQNWOPBCY-GZINCJTJSA-L
XLogP-6.48
TPSA217.55 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.49
LogP ≤ 5-6.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze disodium;4-[(2Z)-2-[(5Z)-4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]-5-oxido-7-sulfonaphthalene-2-sulfonate with MolForge

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Related Compounds

disodium;4-[[(3E,5Z)-4,6-dioxo-3,5-bis(phenylhydrazinylidene)cyclohexen-1-yl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate
CID 170847401
4-[(2E)-2-[(5Z)-4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid
CID 6366478
4-[(2E)-2-[(5E)-4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid
CID 58321341
2-[(2Z)-2-[(5E)-2,6-dioxo-5-[(3-sulfophenyl)hydrazinylidene]cyclohex-3-en-1-ylidene]hydrazinyl]benzoic acid
CID 20832866
4-[(2E)-2-[(5Z)-5-[(2,3-dimethylphenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid
CID 91617508
sodium 4-[(2E)-2-[(5Z)-5-[(2-ethylphenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate
CID 91617503
4-[(2E)-2-[(5Z)-5-[(2,4-dimethylphenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]benzenesulfonic acid
CID 54604875
sodium 4-hydroxy-3-[(2E)-2-[(5Z)-5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate
CID 6366306
4-hydroxy-3-[2-[5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid
CID 57356284
copper;sodium;2-[(2Z)-2-[(5Z)-2,6-dioxo-5-[(4-sulfophenyl)hydrazinylidene]cyclohex-3-en-1-ylidene]hydrazinyl]-4,6-dinitrophenolate
CID 172938624
trisodium;4-[[4-anilino-6-[4-[(2Z)-2-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]anilino]-1,3,5-triazin-2-yl]amino]-5-oxidonaphthalene-2,7-disulfonate
CID 54725725
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

Frequently Asked Questions

What is the IUPAC name of disodium;4-[(2Z)-2-[(5Z)-4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]-5-oxido-7-sulfonaphthalene-2-sulfonate?
The IUPAC name of disodium;4-[(2Z)-2-[(5Z)-4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]-5-oxido-7-sulfonaphthalene-2-sulfonate (CID 170846787) is disodium;4-[(2Z)-2-[(5Z)-4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]-5-oxido-7-sulfonaphthalene-2-sulfonate.
What is the SMILES notation for disodium;4-[(2Z)-2-[(5Z)-4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]-5-oxido-7-sulfonaphthalene-2-sulfonate?
The canonical SMILES for disodium;4-[(2Z)-2-[(5Z)-4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]-5-oxido-7-sulfonaphthalene-2-sulfonate is O=c1cc/c(=N/Nc2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc([O-])c23)c(=O)/c1=N\Nc1ccccc1.[Na+].[Na+].
What is the InChIKey of disodium;4-[(2Z)-2-[(5Z)-4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]-5-oxido-7-sulfonaphthalene-2-sulfonate?
The InChIKey is WQDAJUQNWOPBCY-GZINCJTJSA-L. The full InChI is InChI=1S/C22H16N4O9S2.2Na/c27-18-7-6-16(22(29)21(18)26-23-13-4-2-1-3-5-13)24-25-17-10-14(36(30,31)32)8-12-9-15(37(33,34)35)11-19(28)20(12)17;;/h1-11,23,25,28H,(H,30,31,32)(H,33,34,35);;/q;2*+1/p-2/b24-16-,26-21-;;.
What are the key properties of disodium;4-[(2Z)-2-[(5Z)-4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]-5-oxido-7-sulfonaphthalene-2-sulfonate?
disodium;4-[(2Z)-2-[(5Z)-4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]-5-oxido-7-sulfonaphthalene-2-sulfonate has a molecular weight of 588.49 g/mol, XLogP of -6.48, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-[(2Z)-2-[(5Z)-4,6-dioxo-5-(phenylhydrazinylidene)cyclohex-2-en-1-ylidene]hydrazinyl]-5-oxido-7-sulfonaphthalene-2-sulfonate is sourced from PubChem (CID 170846787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).