5-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-[4-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-sulfophenyl]benzenesulfonic acid

C32H22N4O8S2 — CID 6857887

IUPAC5-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-[4-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-sulfophenyl]benzenesulfonic acid
SMILESO=C1C=Cc2ccccc2/C1=N\Nc1ccc(-c2ccc(N/N=C3/C(=O)C=Cc4ccccc43)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
InChIInChI=1S/C32H22N4O8S2/c37-27-15-9-19-5-1-3-7-23(19)31(27)35-33-21-11-13-25(29(17-21)45(39,40)41)26-14-12-22(18-30(26)46(42,43)44)34-36-32-24-8-4-2-6-20(24)10-16-28(32)38/h1-18,33-34H,(H,39,40,41)(H,42,43,44)/b35-31+,36-32+
InChIKeyYKSOECRFMYDKNH-QUTRQNJUSA-N
MW654.68 g/mol
LogP4.67
Rot. Bonds7

About 5-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-[4-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-sulfophenyl]benzenesulfonic acid

5-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-[4-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-sulfophenyl]benzenesulfonic acid (PubChem CID 6857887) has the molecular formula C32H22N4O8S2 and a molecular weight of 654.68 g/mol. Its IUPAC name is 5-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-[4-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-sulfophenyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-[4-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-sulfophenyl]benzenesulfonic acid
PubChem CID6857887
Molecular FormulaC32H22N4O8S2
Molecular Weight654.68 g/mol
Exact Mass654.09
IUPAC Name5-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-[4-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-sulfophenyl]benzenesulfonic acid
SMILESO=C1C=Cc2ccccc2/C1=N\Nc1ccc(-c2ccc(N/N=C3/C(=O)C=Cc4ccccc43)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
InChIInChI=1S/C32H22N4O8S2/c37-27-15-9-19-5-1-3-7-23(19)31(27)35-33-21-11-13-25(29(17-21)45(39,40)41)26-14-12-22(18-30(26)46(42,43)44)34-36-32-24-8-4-2-6-20(24)10-16-28(32)38/h1-18,33-34H,(H,39,40,41)(H,42,43,44)/b35-31+,36-32+
InChIKeyYKSOECRFMYDKNH-QUTRQNJUSA-N
XLogP4.67
TPSA191.66 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.68
LogP ≤ 54.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', '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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Frequently Asked Questions

What is the IUPAC name of 5-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-[4-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-sulfophenyl]benzenesulfonic acid?
The IUPAC name of 5-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-[4-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-sulfophenyl]benzenesulfonic acid (CID 6857887) is 5-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-[4-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-sulfophenyl]benzenesulfonic acid.
What is the SMILES notation for 5-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-[4-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-sulfophenyl]benzenesulfonic acid?
The canonical SMILES for 5-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-[4-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-sulfophenyl]benzenesulfonic acid is O=C1C=Cc2ccccc2/C1=N\Nc1ccc(-c2ccc(N/N=C3/C(=O)C=Cc4ccccc43)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.
What is the InChIKey of 5-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-[4-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-sulfophenyl]benzenesulfonic acid?
The InChIKey is YKSOECRFMYDKNH-QUTRQNJUSA-N. The full InChI is InChI=1S/C32H22N4O8S2/c37-27-15-9-19-5-1-3-7-23(19)31(27)35-33-21-11-13-25(29(17-21)45(39,40)41)26-14-12-22(18-30(26)46(42,43)44)34-36-32-24-8-4-2-6-20(24)10-16-28(32)38/h1-18,33-34H,(H,39,40,41)(H,42,43,44)/b35-31+,36-32+.
What are the key properties of 5-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-[4-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-sulfophenyl]benzenesulfonic acid?
5-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-[4-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-sulfophenyl]benzenesulfonic acid has a molecular weight of 654.68 g/mol, XLogP of 4.67, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-[4-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-sulfophenyl]benzenesulfonic acid is sourced from PubChem (CID 6857887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).