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

C32H46N4O7S2 — CID 6027352

IUPAC(4Z)-4-(hexadecylsulfonylhydrazinylidene)-1-methyl-2-(4-nitrophenyl)quinoline-6-sulfonic acid
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)N/N=c1/cc(-c2ccc([N+](=O)[O-])cc2)n(C)c2ccc(S(=O)(=O)O)cc12
InChIInChI=1S/C32H46N4O7S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-44(39,40)34-33-30-25-32(26-17-19-27(20-18-26)36(37)38)35(2)31-22-21-28(24-29(30)31)45(41,42)43/h17-22,24-25,34H,3-16,23H2,1-2H3,(H,41,42,43)/b33-30-
InChIKeyBLRYACZMFBZAKT-MEIHLTSWSA-N
MW662.88 g/mol
LogP7.22
Rot. Bonds20

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

(4Z)-4-(hexadecylsulfonylhydrazinylidene)-1-methyl-2-(4-nitrophenyl)quinoline-6-sulfonic acid (PubChem CID 6027352) has the molecular formula C32H46N4O7S2 and a molecular weight of 662.88 g/mol. Its IUPAC name is (4Z)-4-(hexadecylsulfonylhydrazinylidene)-1-methyl-2-(4-nitrophenyl)quinoline-6-sulfonic acid.

Molecular Properties

Compound Name(4Z)-4-(hexadecylsulfonylhydrazinylidene)-1-methyl-2-(4-nitrophenyl)quinoline-6-sulfonic acid
PubChem CID6027352
Molecular FormulaC32H46N4O7S2
Molecular Weight662.88 g/mol
Exact Mass662.28
IUPAC Name(4Z)-4-(hexadecylsulfonylhydrazinylidene)-1-methyl-2-(4-nitrophenyl)quinoline-6-sulfonic acid
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)N/N=c1/cc(-c2ccc([N+](=O)[O-])cc2)n(C)c2ccc(S(=O)(=O)O)cc12
InChIInChI=1S/C32H46N4O7S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-44(39,40)34-33-30-25-32(26-17-19-27(20-18-26)36(37)38)35(2)31-22-21-28(24-29(30)31)45(41,42)43/h17-22,24-25,34H,3-16,23H2,1-2H3,(H,41,42,43)/b33-30-
InChIKeyBLRYACZMFBZAKT-MEIHLTSWSA-N
XLogP7.22
TPSA160.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.88
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (4Z)-4-(hexadecylsulfonylhydrazinylidene)-1-methyl-2-(4-nitrophenyl)quinoline-6-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-(hexadecylsulfonylhydrazinylidene)-1-methyl-2-(4-nitrophenyl)quinoline-6-sulfonic acid?
The IUPAC name of (4Z)-4-(hexadecylsulfonylhydrazinylidene)-1-methyl-2-(4-nitrophenyl)quinoline-6-sulfonic acid (CID 6027352) is (4Z)-4-(hexadecylsulfonylhydrazinylidene)-1-methyl-2-(4-nitrophenyl)quinoline-6-sulfonic acid.
What is the SMILES notation for (4Z)-4-(hexadecylsulfonylhydrazinylidene)-1-methyl-2-(4-nitrophenyl)quinoline-6-sulfonic acid?
The canonical SMILES for (4Z)-4-(hexadecylsulfonylhydrazinylidene)-1-methyl-2-(4-nitrophenyl)quinoline-6-sulfonic acid is CCCCCCCCCCCCCCCCS(=O)(=O)N/N=c1/cc(-c2ccc([N+](=O)[O-])cc2)n(C)c2ccc(S(=O)(=O)O)cc12.
What is the InChIKey of (4Z)-4-(hexadecylsulfonylhydrazinylidene)-1-methyl-2-(4-nitrophenyl)quinoline-6-sulfonic acid?
The InChIKey is BLRYACZMFBZAKT-MEIHLTSWSA-N. The full InChI is InChI=1S/C32H46N4O7S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-44(39,40)34-33-30-25-32(26-17-19-27(20-18-26)36(37)38)35(2)31-22-21-28(24-29(30)31)45(41,42)43/h17-22,24-25,34H,3-16,23H2,1-2H3,(H,41,42,43)/b33-30-.
What are the key properties of (4Z)-4-(hexadecylsulfonylhydrazinylidene)-1-methyl-2-(4-nitrophenyl)quinoline-6-sulfonic acid?
(4Z)-4-(hexadecylsulfonylhydrazinylidene)-1-methyl-2-(4-nitrophenyl)quinoline-6-sulfonic acid has a molecular weight of 662.88 g/mol, XLogP of 7.22, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-(hexadecylsulfonylhydrazinylidene)-1-methyl-2-(4-nitrophenyl)quinoline-6-sulfonic acid is sourced from PubChem (CID 6027352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).