3-[3-[[(4-methoxyphenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]propane-1-sulfonate

C17H21N3O4S — CID 152763482

IUPAC3-[3-[[(4-methoxyphenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]propane-1-sulfonate
SMILESCOc1ccc(N(C)N=Cc2ccc[n+](CCCS(=O)(=O)[O-])c2)cc1
InChIInChI=1S/C17H21N3O4S/c1-19(16-6-8-17(24-2)9-7-16)18-13-15-5-3-10-20(14-15)11-4-12-25(21,22)23/h3,5-10,13-14H,4,11-12H2,1-2H3
InChIKeyMLEKPCCZVLGILH-UHFFFAOYSA-N
MW363.44 g/mol
LogP1.39
Rot. Bonds8

About 3-[3-[[(4-methoxyphenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]propane-1-sulfonate

3-[3-[[(4-methoxyphenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]propane-1-sulfonate (PubChem CID 152763482) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is 3-[3-[[(4-methoxyphenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[3-[[(4-methoxyphenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]propane-1-sulfonate
PubChem CID152763482
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC Name3-[3-[[(4-methoxyphenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]propane-1-sulfonate
SMILESCOc1ccc(N(C)N=Cc2ccc[n+](CCCS(=O)(=O)[O-])c2)cc1
InChIInChI=1S/C17H21N3O4S/c1-19(16-6-8-17(24-2)9-7-16)18-13-15-5-3-10-20(14-15)11-4-12-25(21,22)23/h3,5-10,13-14H,4,11-12H2,1-2H3
InChIKeyMLEKPCCZVLGILH-UHFFFAOYSA-N
XLogP1.39
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

4-[4-[[(4-methoxyphenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonate
CID 152771060
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-[3-[[methyl-(4-nitrophenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid
CID 91255414
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
3-[2-[[(4-methoxyphenyl)-methylhydrazinylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid
CID 152762920
3-[3-(dimethylcarbamoyl)pyridin-1-ium-1-yl]propane-1-sulfonate
CID 4602875
4-chloro-N-[(E)-(4-methoxyphenyl)methylideneamino]-N-methylaniline
CID 11334837
4-[3-[[(3,4,5-trimethyl-1,3-thiazol-2-ylidene)hydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonate
CID 87597603
3-[3,3-dimethyl-2-[[methyl(phenyl)hydrazinylidene]methyl]indol-1-ium-1-yl]propane-1-sulfonate
CID 152763386
4-[2-[(E)-[(4-methoxyphenyl)-methylhydrazinylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid
CID 87599612
N-[(3-methoxyphenyl)methylideneamino]-N-methylaniline
CID 3291693

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(4-methoxyphenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]propane-1-sulfonate?
The IUPAC name of 3-[3-[[(4-methoxyphenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]propane-1-sulfonate (CID 152763482) is 3-[3-[[(4-methoxyphenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[3-[[(4-methoxyphenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]propane-1-sulfonate?
The canonical SMILES for 3-[3-[[(4-methoxyphenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]propane-1-sulfonate is COc1ccc(N(C)N=Cc2ccc[n+](CCCS(=O)(=O)[O-])c2)cc1.
What is the InChIKey of 3-[3-[[(4-methoxyphenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]propane-1-sulfonate?
The InChIKey is MLEKPCCZVLGILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-19(16-6-8-17(24-2)9-7-16)18-13-15-5-3-10-20(14-15)11-4-12-25(21,22)23/h3,5-10,13-14H,4,11-12H2,1-2H3.
What are the key properties of 3-[3-[[(4-methoxyphenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]propane-1-sulfonate?
3-[3-[[(4-methoxyphenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 363.44 g/mol, XLogP of 1.39, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(4-methoxyphenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 152763482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).