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

C33H49N3O7S3 — CID 5222386

IUPAC4-(hexadecylsulfonylhydrazinylidene)-1-methyl-2-(4-methylsulfonylphenyl)quinoline-6-sulfonic acid
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)NN=c1cc(-c2ccc(S(C)(=O)=O)cc2)n(C)c2ccc(S(=O)(=O)O)cc12
InChIInChI=1S/C33H49N3O7S3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-45(39,40)35-34-31-26-33(27-18-20-28(21-19-27)44(3,37)38)36(2)32-23-22-29(25-30(31)32)46(41,42)43/h18-23,25-26,35H,4-17,24H2,1-3H3,(H,41,42,43)
InChIKeyPZRNPUNHJDKYJT-UHFFFAOYSA-N
MW695.97 g/mol
LogP6.71
Rot. Bonds20

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

4-(hexadecylsulfonylhydrazinylidene)-1-methyl-2-(4-methylsulfonylphenyl)quinoline-6-sulfonic acid (PubChem CID 5222386) has the molecular formula C33H49N3O7S3 and a molecular weight of 695.97 g/mol. Its IUPAC name is 4-(hexadecylsulfonylhydrazinylidene)-1-methyl-2-(4-methylsulfonylphenyl)quinoline-6-sulfonic acid.

Molecular Properties

Compound Name4-(hexadecylsulfonylhydrazinylidene)-1-methyl-2-(4-methylsulfonylphenyl)quinoline-6-sulfonic acid
PubChem CID5222386
Molecular FormulaC33H49N3O7S3
Molecular Weight695.97 g/mol
Exact Mass695.27
IUPAC Name4-(hexadecylsulfonylhydrazinylidene)-1-methyl-2-(4-methylsulfonylphenyl)quinoline-6-sulfonic acid
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)NN=c1cc(-c2ccc(S(C)(=O)=O)cc2)n(C)c2ccc(S(=O)(=O)O)cc12
InChIInChI=1S/C33H49N3O7S3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-45(39,40)35-34-31-26-33(27-18-20-28(21-19-27)44(3,37)38)36(2)32-23-22-29(25-30(31)32)46(41,42)43/h18-23,25-26,35H,4-17,24H2,1-3H3,(H,41,42,43)
InChIKeyPZRNPUNHJDKYJT-UHFFFAOYSA-N
XLogP6.71
TPSA151.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.97
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Related Compounds

4-(hexadecylsulfonylhydrazinylidene)-1-methyl-2-(4-phenylphenyl)quinoline-6-sulfonic acid
CID 4128373
(4Z)-4-(hexadecylsulfonylhydrazinylidene)-1-methyl-2-(4-phenylphenyl)quinoline-6-sulfonic acid
CID 6016846
(4Z)-4-(hexadecylsulfonylhydrazinylidene)-1-methyl-2-(4-nitrophenyl)quinoline-6-sulfonic acid
CID 6027352
(4Z)-4-(hexadecylsulfonylhydrazinylidene)-1-methyl-2-phenylquinoline-6-sulfonyl fluoride
CID 6004599
N-[(E)-(1-methyl-2-phenylquinolin-4-ylidene)amino]hexadecane-1-sulfonamide;hydrochloride
CID 51062497
(2Z)-2-(hexadecylsulfonylhydrazinylidene)-3-methyl-1,3-benzothiazole-5-sulfonic acid;pyridine
CID 90486624
1-methyl-2-phenylindole-5-sulfonic acid
CID 15768512
2-(3,4-dimethoxyphenyl)-1-methyl-4-oxoquinoline-6-sulfonic acid
CID 154446676
1,3-dimethyl-2,4-dioxoquinazoline-6-sulfonic acid
CID 22642050
1-dodecyl-2-sulfanylidene-3H-benzimidazole-5-sulfonic acid
CID 163933435
4-methylsulfonyl-N-nonylaniline
CID 43129285
8-decylnaphthalene-2-sulfonic acid
CID 101315066

Frequently Asked Questions

What is the IUPAC name of 4-(hexadecylsulfonylhydrazinylidene)-1-methyl-2-(4-methylsulfonylphenyl)quinoline-6-sulfonic acid?
The IUPAC name of 4-(hexadecylsulfonylhydrazinylidene)-1-methyl-2-(4-methylsulfonylphenyl)quinoline-6-sulfonic acid (CID 5222386) is 4-(hexadecylsulfonylhydrazinylidene)-1-methyl-2-(4-methylsulfonylphenyl)quinoline-6-sulfonic acid.
What is the SMILES notation for 4-(hexadecylsulfonylhydrazinylidene)-1-methyl-2-(4-methylsulfonylphenyl)quinoline-6-sulfonic acid?
The canonical SMILES for 4-(hexadecylsulfonylhydrazinylidene)-1-methyl-2-(4-methylsulfonylphenyl)quinoline-6-sulfonic acid is CCCCCCCCCCCCCCCCS(=O)(=O)NN=c1cc(-c2ccc(S(C)(=O)=O)cc2)n(C)c2ccc(S(=O)(=O)O)cc12.
What is the InChIKey of 4-(hexadecylsulfonylhydrazinylidene)-1-methyl-2-(4-methylsulfonylphenyl)quinoline-6-sulfonic acid?
The InChIKey is PZRNPUNHJDKYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49N3O7S3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-45(39,40)35-34-31-26-33(27-18-20-28(21-19-27)44(3,37)38)36(2)32-23-22-29(25-30(31)32)46(41,42)43/h18-23,25-26,35H,4-17,24H2,1-3H3,(H,41,42,43).
What are the key properties of 4-(hexadecylsulfonylhydrazinylidene)-1-methyl-2-(4-methylsulfonylphenyl)quinoline-6-sulfonic acid?
4-(hexadecylsulfonylhydrazinylidene)-1-methyl-2-(4-methylsulfonylphenyl)quinoline-6-sulfonic acid has a molecular weight of 695.97 g/mol, XLogP of 6.71, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hexadecylsulfonylhydrazinylidene)-1-methyl-2-(4-methylsulfonylphenyl)quinoline-6-sulfonic acid is sourced from PubChem (CID 5222386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).