4-[4-[[(4-chlorophenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid

C17H21ClN3O3S+ — CID 91428537

IUPAC4-[4-[[(4-chlorophenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid
SMILESCN(N=Cc1cc[n+](CCCCS(=O)(=O)O)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C17H20ClN3O3S/c1-20(17-6-4-16(18)5-7-17)19-14-15-8-11-21(12-9-15)10-2-3-13-25(22,23)24/h4-9,11-12,14H,2-3,10,13H2,1H3/p+1
InChIKeyNWRLNZNYCJFTQU-UHFFFAOYSA-O
MW382.89 g/mol
LogP2.77
Rot. Bonds8

About 4-[4-[[(4-chlorophenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid

4-[4-[[(4-chlorophenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid (PubChem CID 91428537) has the molecular formula C17H21ClN3O3S+ and a molecular weight of 382.89 g/mol. Its IUPAC name is 4-[4-[[(4-chlorophenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[4-[[(4-chlorophenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid
PubChem CID91428537
Molecular FormulaC17H21ClN3O3S+
Molecular Weight382.89 g/mol
Exact Mass382.10
IUPAC Name4-[4-[[(4-chlorophenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid
SMILESCN(N=Cc1cc[n+](CCCCS(=O)(=O)O)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C17H20ClN3O3S/c1-20(17-6-4-16(18)5-7-17)19-14-15-8-11-21(12-9-15)10-2-3-13-25(22,23)24/h4-9,11-12,14H,2-3,10,13H2,1H3/p+1
InChIKeyNWRLNZNYCJFTQU-UHFFFAOYSA-O
XLogP2.77
TPSA73.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.89
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[4-[[(4-chlorophenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-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

Related Compounds

4-[4-[(E)-[(4-chlorophenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonate
CID 87599436
3-[4-[[methyl-(4-nitrophenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid
CID 91103281
4-[4-[[(4-methoxyphenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonate
CID 152771060
4-[3-[[methyl-(4-nitrophenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid
CID 91255414
N-methyl-N-[(E)-[1-[6-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]methylideneamino]aniline
CID 23117094
1-[4-[[(4-hydroxyphenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]octane-4,5-disulfonic acid
CID 173165828
4-methoxy-N-[(E)-[1-[5-[4-[(E)-[(4-methoxyphenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]methylideneamino]-N-methylaniline
CID 58637419
4-[2-[[methyl-(4-methylphenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid
CID 91481764
N-methyl-N-[(E)-(1-pentylpyridin-1-ium-4-yl)methylideneamino]aniline
CID 143565582
4-(4-formylpyridin-1-ium-1-yl)butane-1-sulfonic acid
CID 23568119
4-[4-[(E)-2-[4-[ethyl(hydroxy)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid
CID 21344053
N-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methylideneamino]-N-methylaniline
CID 76745592

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(4-chlorophenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid?
The IUPAC name of 4-[4-[[(4-chlorophenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid (CID 91428537) is 4-[4-[[(4-chlorophenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid.
What is the SMILES notation for 4-[4-[[(4-chlorophenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid?
The canonical SMILES for 4-[4-[[(4-chlorophenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid is CN(N=Cc1cc[n+](CCCCS(=O)(=O)O)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 4-[4-[[(4-chlorophenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid?
The InChIKey is NWRLNZNYCJFTQU-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H20ClN3O3S/c1-20(17-6-4-16(18)5-7-17)19-14-15-8-11-21(12-9-15)10-2-3-13-25(22,23)24/h4-9,11-12,14H,2-3,10,13H2,1H3/p+1.
What are the key properties of 4-[4-[[(4-chlorophenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid?
4-[4-[[(4-chlorophenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid has a molecular weight of 382.89 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(4-chlorophenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid is sourced from PubChem (CID 91428537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).