4-[2-[[methyl-(4-methylphenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid

C18H24N3O3S+ — CID 91481764

IUPAC4-[2-[[methyl-(4-methylphenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid
SMILESCc1ccc(N(C)N=Cc2cccc[n+]2CCCCS(=O)(=O)O)cc1
InChIInChI=1S/C18H23N3O3S/c1-16-8-10-17(11-9-16)20(2)19-15-18-7-3-4-12-21(18)13-5-6-14-25(22,23)24/h3-4,7-12,15H,5-6,13-14H2,1-2H3/p+1
InChIKeyPYBIEBRDUZFYTH-UHFFFAOYSA-O
MW362.48 g/mol
LogP2.42
Rot. Bonds8

About 4-[2-[[methyl-(4-methylphenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid

4-[2-[[methyl-(4-methylphenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid (PubChem CID 91481764) has the molecular formula C18H24N3O3S+ and a molecular weight of 362.48 g/mol. Its IUPAC name is 4-[2-[[methyl-(4-methylphenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[2-[[methyl-(4-methylphenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid
PubChem CID91481764
Molecular FormulaC18H24N3O3S+
Molecular Weight362.48 g/mol
Exact Mass362.15
IUPAC Name4-[2-[[methyl-(4-methylphenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid
SMILESCc1ccc(N(C)N=Cc2cccc[n+]2CCCCS(=O)(=O)O)cc1
InChIInChI=1S/C18H23N3O3S/c1-16-8-10-17(11-9-16)20(2)19-15-18-7-3-4-12-21(18)13-5-6-14-25(22,23)24/h3-4,7-12,15H,5-6,13-14H2,1-2H3/p+1
InChIKeyPYBIEBRDUZFYTH-UHFFFAOYSA-O
XLogP2.42
TPSA73.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 52.42
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[methyl-(4-methylphenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid?
The IUPAC name of 4-[2-[[methyl-(4-methylphenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid (CID 91481764) is 4-[2-[[methyl-(4-methylphenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid.
What is the SMILES notation for 4-[2-[[methyl-(4-methylphenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid?
The canonical SMILES for 4-[2-[[methyl-(4-methylphenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid is Cc1ccc(N(C)N=Cc2cccc[n+]2CCCCS(=O)(=O)O)cc1.
What is the InChIKey of 4-[2-[[methyl-(4-methylphenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid?
The InChIKey is PYBIEBRDUZFYTH-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H23N3O3S/c1-16-8-10-17(11-9-16)20(2)19-15-18-7-3-4-12-21(18)13-5-6-14-25(22,23)24/h3-4,7-12,15H,5-6,13-14H2,1-2H3/p+1.
What are the key properties of 4-[2-[[methyl-(4-methylphenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid?
4-[2-[[methyl-(4-methylphenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid has a molecular weight of 362.48 g/mol, XLogP of 2.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[methyl-(4-methylphenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid is sourced from PubChem (CID 91481764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).