4-methyl-2-[5-methyl-4-[2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-sulfonatophenyl]-5-[2-(2-oxonaphthalen-1-ylidene)hydrazinyl]benzenesulfonate

C34H24N4O8S2-2 — CID 6848303

IUPAC4-methyl-2-[5-methyl-4-[2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-sulfonatophenyl]-5-[2-(2-oxonaphthalen-1-ylidene)hydrazinyl]benzenesulfonate
SMILESCc1cc(-c2cc(C)c(NN=C3C(=O)C=Cc4ccccc43)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])cc1NN=C1C(=O)C=Cc2ccccc21
InChIInChI=1S/C34H26N4O8S2/c1-19-15-25(31(47(41,42)43)17-27(19)35-37-33-23-9-5-3-7-21(23)11-13-29(33)39)26-16-20(2)28(18-32(26)48(44,45)46)36-38-34-24-10-6-4-8-22(24)12-14-30(34)40/h3-18,35-36H,1-2H3,(H,41,42,43)(H,44,45,46)/p-2
InChIKeyLKDXXRVXWJNUTK-UHFFFAOYSA-L
MW680.72 g/mol
LogP4.60
Rot. Bonds7

About 4-methyl-2-[5-methyl-4-[2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-sulfonatophenyl]-5-[2-(2-oxonaphthalen-1-ylidene)hydrazinyl]benzenesulfonate

4-methyl-2-[5-methyl-4-[2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-sulfonatophenyl]-5-[2-(2-oxonaphthalen-1-ylidene)hydrazinyl]benzenesulfonate (PubChem CID 6848303) has the molecular formula C34H24N4O8S2-2 and a molecular weight of 680.72 g/mol. Its IUPAC name is 4-methyl-2-[5-methyl-4-[2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-sulfonatophenyl]-5-[2-(2-oxonaphthalen-1-ylidene)hydrazinyl]benzenesulfonate.

Molecular Properties

Compound Name4-methyl-2-[5-methyl-4-[2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-sulfonatophenyl]-5-[2-(2-oxonaphthalen-1-ylidene)hydrazinyl]benzenesulfonate
PubChem CID6848303
Molecular FormulaC34H24N4O8S2-2
Molecular Weight680.72 g/mol
Exact Mass680.10
IUPAC Name4-methyl-2-[5-methyl-4-[2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-sulfonatophenyl]-5-[2-(2-oxonaphthalen-1-ylidene)hydrazinyl]benzenesulfonate
SMILESCc1cc(-c2cc(C)c(NN=C3C(=O)C=Cc4ccccc43)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])cc1NN=C1C(=O)C=Cc2ccccc21
InChIInChI=1S/C34H26N4O8S2/c1-19-15-25(31(47(41,42)43)17-27(19)35-37-33-23-9-5-3-7-21(23)11-13-29(33)39)26-16-20(2)28(18-32(26)48(44,45)46)36-38-34-24-10-6-4-8-22(24)12-14-30(34)40/h3-18,35-36H,1-2H3,(H,41,42,43)(H,44,45,46)/p-2
InChIKeyLKDXXRVXWJNUTK-UHFFFAOYSA-L
XLogP4.60
TPSA197.32 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.72
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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 4-methyl-2-[5-methyl-4-[2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-sulfonatophenyl]-5-[2-(2-oxonaphthalen-1-ylidene)hydrazinyl]benzenesulfonate?
The IUPAC name of 4-methyl-2-[5-methyl-4-[2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-sulfonatophenyl]-5-[2-(2-oxonaphthalen-1-ylidene)hydrazinyl]benzenesulfonate (CID 6848303) is 4-methyl-2-[5-methyl-4-[2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-sulfonatophenyl]-5-[2-(2-oxonaphthalen-1-ylidene)hydrazinyl]benzenesulfonate.
What is the SMILES notation for 4-methyl-2-[5-methyl-4-[2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-sulfonatophenyl]-5-[2-(2-oxonaphthalen-1-ylidene)hydrazinyl]benzenesulfonate?
The canonical SMILES for 4-methyl-2-[5-methyl-4-[2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-sulfonatophenyl]-5-[2-(2-oxonaphthalen-1-ylidene)hydrazinyl]benzenesulfonate is Cc1cc(-c2cc(C)c(NN=C3C(=O)C=Cc4ccccc43)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])cc1NN=C1C(=O)C=Cc2ccccc21.
What is the InChIKey of 4-methyl-2-[5-methyl-4-[2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-sulfonatophenyl]-5-[2-(2-oxonaphthalen-1-ylidene)hydrazinyl]benzenesulfonate?
The InChIKey is LKDXXRVXWJNUTK-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H26N4O8S2/c1-19-15-25(31(47(41,42)43)17-27(19)35-37-33-23-9-5-3-7-21(23)11-13-29(33)39)26-16-20(2)28(18-32(26)48(44,45)46)36-38-34-24-10-6-4-8-22(24)12-14-30(34)40/h3-18,35-36H,1-2H3,(H,41,42,43)(H,44,45,46)/p-2.
What are the key properties of 4-methyl-2-[5-methyl-4-[2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-sulfonatophenyl]-5-[2-(2-oxonaphthalen-1-ylidene)hydrazinyl]benzenesulfonate?
4-methyl-2-[5-methyl-4-[2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-sulfonatophenyl]-5-[2-(2-oxonaphthalen-1-ylidene)hydrazinyl]benzenesulfonate has a molecular weight of 680.72 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[5-methyl-4-[2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-sulfonatophenyl]-5-[2-(2-oxonaphthalen-1-ylidene)hydrazinyl]benzenesulfonate is sourced from PubChem (CID 6848303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).