2-(4-fluorophenyl)-4-(hexadecylsulfonylhydrazinylidene)-1-methylquinoline-6-sulfonic acid

C32H46FN3O5S2 — CID 4160586

IUPAC2-(4-fluorophenyl)-4-(hexadecylsulfonylhydrazinylidene)-1-methylquinoline-6-sulfonic acid
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)NN=c1cc(-c2ccc(F)cc2)n(C)c2ccc(S(=O)(=O)O)cc12
InChIInChI=1S/C32H46FN3O5S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-42(37,38)35-34-30-25-32(26-17-19-27(33)20-18-26)36(2)31-22-21-28(24-29(30)31)43(39,40)41/h17-22,24-25,35H,3-16,23H2,1-2H3,(H,39,40,41)
InChIKeyMBHPYCSVJGFAFV-UHFFFAOYSA-N
MW635.87 g/mol
LogP7.45
Rot. Bonds19

About 2-(4-fluorophenyl)-4-(hexadecylsulfonylhydrazinylidene)-1-methylquinoline-6-sulfonic acid

2-(4-fluorophenyl)-4-(hexadecylsulfonylhydrazinylidene)-1-methylquinoline-6-sulfonic acid (PubChem CID 4160586) has the molecular formula C32H46FN3O5S2 and a molecular weight of 635.87 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-(hexadecylsulfonylhydrazinylidene)-1-methylquinoline-6-sulfonic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-(hexadecylsulfonylhydrazinylidene)-1-methylquinoline-6-sulfonic acid
PubChem CID4160586
Molecular FormulaC32H46FN3O5S2
Molecular Weight635.87 g/mol
Exact Mass635.29
IUPAC Name2-(4-fluorophenyl)-4-(hexadecylsulfonylhydrazinylidene)-1-methylquinoline-6-sulfonic acid
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)NN=c1cc(-c2ccc(F)cc2)n(C)c2ccc(S(=O)(=O)O)cc12
InChIInChI=1S/C32H46FN3O5S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-42(37,38)35-34-30-25-32(26-17-19-27(33)20-18-26)36(2)31-22-21-28(24-29(30)31)43(39,40)41/h17-22,24-25,35H,3-16,23H2,1-2H3,(H,39,40,41)
InChIKeyMBHPYCSVJGFAFV-UHFFFAOYSA-N
XLogP7.45
TPSA117.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.87
LogP ≤ 57.45
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 2-(4-fluorophenyl)-4-(hexadecylsulfonylhydrazinylidene)-1-methylquinoline-6-sulfonic acid?
The IUPAC name of 2-(4-fluorophenyl)-4-(hexadecylsulfonylhydrazinylidene)-1-methylquinoline-6-sulfonic acid (CID 4160586) is 2-(4-fluorophenyl)-4-(hexadecylsulfonylhydrazinylidene)-1-methylquinoline-6-sulfonic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-4-(hexadecylsulfonylhydrazinylidene)-1-methylquinoline-6-sulfonic acid?
The canonical SMILES for 2-(4-fluorophenyl)-4-(hexadecylsulfonylhydrazinylidene)-1-methylquinoline-6-sulfonic acid is CCCCCCCCCCCCCCCCS(=O)(=O)NN=c1cc(-c2ccc(F)cc2)n(C)c2ccc(S(=O)(=O)O)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-4-(hexadecylsulfonylhydrazinylidene)-1-methylquinoline-6-sulfonic acid?
The InChIKey is MBHPYCSVJGFAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46FN3O5S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-42(37,38)35-34-30-25-32(26-17-19-27(33)20-18-26)36(2)31-22-21-28(24-29(30)31)43(39,40)41/h17-22,24-25,35H,3-16,23H2,1-2H3,(H,39,40,41).
What are the key properties of 2-(4-fluorophenyl)-4-(hexadecylsulfonylhydrazinylidene)-1-methylquinoline-6-sulfonic acid?
2-(4-fluorophenyl)-4-(hexadecylsulfonylhydrazinylidene)-1-methylquinoline-6-sulfonic acid has a molecular weight of 635.87 g/mol, XLogP of 7.45, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-(hexadecylsulfonylhydrazinylidene)-1-methylquinoline-6-sulfonic acid is sourced from PubChem (CID 4160586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).