4-(hexadecylsulfonylhydrazinylidene)-1-methyl-2-(4-phenylphenyl)quinoline-6-sulfonic acid

C38H51N3O5S2 — CID 4128373

IUPAC4-(hexadecylsulfonylhydrazinylidene)-1-methyl-2-(4-phenylphenyl)quinoline-6-sulfonic acid
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)NN=c1cc(-c2ccc(-c3ccccc3)cc2)n(C)c2ccc(S(=O)(=O)O)cc12
InChIInChI=1S/C38H51N3O5S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-28-47(42,43)40-39-36-30-38(33-24-22-32(23-25-33)31-20-17-16-18-21-31)41(2)37-27-26-34(29-35(36)37)48(44,45)46/h16-18,20-27,29-30,40H,3-15,19,28H2,1-2H3,(H,44,45,46)
InChIKeyYQLVOGYGHCNOAF-UHFFFAOYSA-N
MW693.98 g/mol
LogP8.98
Rot. Bonds20

About 4-(hexadecylsulfonylhydrazinylidene)-1-methyl-2-(4-phenylphenyl)quinoline-6-sulfonic acid

4-(hexadecylsulfonylhydrazinylidene)-1-methyl-2-(4-phenylphenyl)quinoline-6-sulfonic acid (PubChem CID 4128373) has the molecular formula C38H51N3O5S2 and a molecular weight of 693.98 g/mol. Its IUPAC name is 4-(hexadecylsulfonylhydrazinylidene)-1-methyl-2-(4-phenylphenyl)quinoline-6-sulfonic acid.

Molecular Properties

Compound Name4-(hexadecylsulfonylhydrazinylidene)-1-methyl-2-(4-phenylphenyl)quinoline-6-sulfonic acid
PubChem CID4128373
Molecular FormulaC38H51N3O5S2
Molecular Weight693.98 g/mol
Exact Mass693.33
IUPAC Name4-(hexadecylsulfonylhydrazinylidene)-1-methyl-2-(4-phenylphenyl)quinoline-6-sulfonic acid
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)NN=c1cc(-c2ccc(-c3ccccc3)cc2)n(C)c2ccc(S(=O)(=O)O)cc12
InChIInChI=1S/C38H51N3O5S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-28-47(42,43)40-39-36-30-38(33-24-22-32(23-25-33)31-20-17-16-18-21-31)41(2)37-27-26-34(29-35(36)37)48(44,45)46/h16-18,20-27,29-30,40H,3-15,19,28H2,1-2H3,(H,44,45,46)
InChIKeyYQLVOGYGHCNOAF-UHFFFAOYSA-N
XLogP8.98
TPSA117.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.98
LogP ≤ 58.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(hexadecylsulfonylhydrazinylidene)-1-methyl-2-(4-phenylphenyl)quinoline-6-sulfonic acid?
The IUPAC name of 4-(hexadecylsulfonylhydrazinylidene)-1-methyl-2-(4-phenylphenyl)quinoline-6-sulfonic acid (CID 4128373) is 4-(hexadecylsulfonylhydrazinylidene)-1-methyl-2-(4-phenylphenyl)quinoline-6-sulfonic acid.
What is the SMILES notation for 4-(hexadecylsulfonylhydrazinylidene)-1-methyl-2-(4-phenylphenyl)quinoline-6-sulfonic acid?
The canonical SMILES for 4-(hexadecylsulfonylhydrazinylidene)-1-methyl-2-(4-phenylphenyl)quinoline-6-sulfonic acid is CCCCCCCCCCCCCCCCS(=O)(=O)NN=c1cc(-c2ccc(-c3ccccc3)cc2)n(C)c2ccc(S(=O)(=O)O)cc12.
What is the InChIKey of 4-(hexadecylsulfonylhydrazinylidene)-1-methyl-2-(4-phenylphenyl)quinoline-6-sulfonic acid?
The InChIKey is YQLVOGYGHCNOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51N3O5S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-28-47(42,43)40-39-36-30-38(33-24-22-32(23-25-33)31-20-17-16-18-21-31)41(2)37-27-26-34(29-35(36)37)48(44,45)46/h16-18,20-27,29-30,40H,3-15,19,28H2,1-2H3,(H,44,45,46).
What are the key properties of 4-(hexadecylsulfonylhydrazinylidene)-1-methyl-2-(4-phenylphenyl)quinoline-6-sulfonic acid?
4-(hexadecylsulfonylhydrazinylidene)-1-methyl-2-(4-phenylphenyl)quinoline-6-sulfonic acid has a molecular weight of 693.98 g/mol, XLogP of 8.98, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hexadecylsulfonylhydrazinylidene)-1-methyl-2-(4-phenylphenyl)quinoline-6-sulfonic acid is sourced from PubChem (CID 4128373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).