(1Z)-4-cyclohexylimino-9,10-dioxo-1-[(4-sulfophenyl)hydrazinylidene]anthracene-2-sulfonic acid

C26H23N3O8S2 — CID 135911746

IUPAC(1Z)-4-cyclohexylimino-9,10-dioxo-1-[(4-sulfophenyl)hydrazinylidene]anthracene-2-sulfonic acid
SMILESO=c1c2/c(=N/Nc3ccc(S(=O)(=O)O)cc3)c(S(=O)(=O)O)c/c(=N\C3CCCCC3)c=2c(=O)c2ccccc12
InChIInChI=1S/C26H23N3O8S2/c30-25-18-8-4-5-9-19(18)26(31)23-22(25)20(27-15-6-2-1-3-7-15)14-21(39(35,36)37)24(23)29-28-16-10-12-17(13-11-16)38(32,33)34/h4-5,8-15,28H,1-3,6-7H2,(H,32,33,34)(H,35,36,37)/b27-20+,29-24+
InChIKeyWWGFPMSDBDGMNE-CNVKRXGBSA-N
MW569.62 g/mol
LogP1.82
Rot. Bonds5

About (1Z)-4-cyclohexylimino-9,10-dioxo-1-[(4-sulfophenyl)hydrazinylidene]anthracene-2-sulfonic acid

(1Z)-4-cyclohexylimino-9,10-dioxo-1-[(4-sulfophenyl)hydrazinylidene]anthracene-2-sulfonic acid (PubChem CID 135911746) has the molecular formula C26H23N3O8S2 and a molecular weight of 569.62 g/mol. Its IUPAC name is (1Z)-4-cyclohexylimino-9,10-dioxo-1-[(4-sulfophenyl)hydrazinylidene]anthracene-2-sulfonic acid.

Molecular Properties

Compound Name(1Z)-4-cyclohexylimino-9,10-dioxo-1-[(4-sulfophenyl)hydrazinylidene]anthracene-2-sulfonic acid
PubChem CID135911746
Molecular FormulaC26H23N3O8S2
Molecular Weight569.62 g/mol
Exact Mass569.09
IUPAC Name(1Z)-4-cyclohexylimino-9,10-dioxo-1-[(4-sulfophenyl)hydrazinylidene]anthracene-2-sulfonic acid
SMILESO=c1c2/c(=N/Nc3ccc(S(=O)(=O)O)cc3)c(S(=O)(=O)O)c/c(=N\C3CCCCC3)c=2c(=O)c2ccccc12
InChIInChI=1S/C26H23N3O8S2/c30-25-18-8-4-5-9-19(18)26(31)23-22(25)20(27-15-6-2-1-3-7-15)14-21(39(35,36)37)24(23)29-28-16-10-12-17(13-11-16)38(32,33)34/h4-5,8-15,28H,1-3,6-7H2,(H,32,33,34)(H,35,36,37)/b27-20+,29-24+
InChIKeyWWGFPMSDBDGMNE-CNVKRXGBSA-N
XLogP1.82
TPSA179.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.62
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of (1Z)-4-cyclohexylimino-9,10-dioxo-1-[(4-sulfophenyl)hydrazinylidene]anthracene-2-sulfonic acid?
The IUPAC name of (1Z)-4-cyclohexylimino-9,10-dioxo-1-[(4-sulfophenyl)hydrazinylidene]anthracene-2-sulfonic acid (CID 135911746) is (1Z)-4-cyclohexylimino-9,10-dioxo-1-[(4-sulfophenyl)hydrazinylidene]anthracene-2-sulfonic acid.
What is the SMILES notation for (1Z)-4-cyclohexylimino-9,10-dioxo-1-[(4-sulfophenyl)hydrazinylidene]anthracene-2-sulfonic acid?
The canonical SMILES for (1Z)-4-cyclohexylimino-9,10-dioxo-1-[(4-sulfophenyl)hydrazinylidene]anthracene-2-sulfonic acid is O=c1c2/c(=N/Nc3ccc(S(=O)(=O)O)cc3)c(S(=O)(=O)O)c/c(=N\C3CCCCC3)c=2c(=O)c2ccccc12.
What is the InChIKey of (1Z)-4-cyclohexylimino-9,10-dioxo-1-[(4-sulfophenyl)hydrazinylidene]anthracene-2-sulfonic acid?
The InChIKey is WWGFPMSDBDGMNE-CNVKRXGBSA-N. The full InChI is InChI=1S/C26H23N3O8S2/c30-25-18-8-4-5-9-19(18)26(31)23-22(25)20(27-15-6-2-1-3-7-15)14-21(39(35,36)37)24(23)29-28-16-10-12-17(13-11-16)38(32,33)34/h4-5,8-15,28H,1-3,6-7H2,(H,32,33,34)(H,35,36,37)/b27-20+,29-24+.
What are the key properties of (1Z)-4-cyclohexylimino-9,10-dioxo-1-[(4-sulfophenyl)hydrazinylidene]anthracene-2-sulfonic acid?
(1Z)-4-cyclohexylimino-9,10-dioxo-1-[(4-sulfophenyl)hydrazinylidene]anthracene-2-sulfonic acid has a molecular weight of 569.62 g/mol, XLogP of 1.82, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-4-cyclohexylimino-9,10-dioxo-1-[(4-sulfophenyl)hydrazinylidene]anthracene-2-sulfonic acid is sourced from PubChem (CID 135911746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).