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

C17H20ClN3O3S — CID 87599436

IUPAC4-[4-[(E)-[(4-chlorophenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonate
SMILESCN(/N=C/c1cc[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
InChIKeyNWRLNZNYCJFTQU-UHFFFAOYSA-N
MW381.89 g/mol
LogP2.42
Rot. Bonds8

About 4-[4-[(E)-[(4-chlorophenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonate

4-[4-[(E)-[(4-chlorophenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonate (PubChem CID 87599436) has the molecular formula C17H20ClN3O3S and a molecular weight of 381.89 g/mol. Its IUPAC name is 4-[4-[(E)-[(4-chlorophenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonate.

Molecular Properties

Compound Name4-[4-[(E)-[(4-chlorophenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonate
PubChem CID87599436
Molecular FormulaC17H20ClN3O3S
Molecular Weight381.89 g/mol
Exact Mass381.09
IUPAC Name4-[4-[(E)-[(4-chlorophenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonate
SMILESCN(/N=C/c1cc[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
InChIKeyNWRLNZNYCJFTQU-UHFFFAOYSA-N
XLogP2.42
TPSA76.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.89
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

4-(4-chlorophenyl)-N-[(E)-4-pyridinylmethylidene]-1-piperazinamine
CID 6861891
Methanesulfonamide, N-(4-chloro-2-methylphenyl)-N-(3-pyridinylmethyl)-
CID 163902
Methanesulfonamide, N-(2,4-dichlorophenyl)-N-(3-pyridinylmethyl)-
CID 188726
RH 421
CID 6438334
4-chloro-N-methyl-N-[(E)-pyridin-4-ylmethylideneamino]benzenesulfonamide;hydrochloride
CID 49796102
4-(6-(4-Dibutylaminophenyl)-1,3,5-hexatrienyl)-1-(4'-sulfobutyl)pyridinium
CID 6439667
RH 160
CID 6439669
1-(4-chlorophenyl)-4-[(E)-(1-methyl-2-pyridinylidene)methyl]pyridin-1-ium
CID 70695547
3-(4-{4-[4-(Dimethylamino)phenyl]-1,3-butadien-1-yl}-1-pyridiniumyl)-1-propanesulfonate
CID 2274224
N-[4-(4-Chlorophenyl)piperazin-1-YL]-1-(pyridin-4-YL)methanimine
CID 696895
4-chloro-N-[(E)-1-pyridin-4-ylethylideneamino]aniline
CID 9622297
4-chloro-N-methyl-N-[(E)-pyridin-4-ylmethylideneamino]benzenesulfonamide
CID 44284891

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-[(4-chlorophenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonate?
The IUPAC name of 4-[4-[(E)-[(4-chlorophenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonate (CID 87599436) is 4-[4-[(E)-[(4-chlorophenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonate.
What is the SMILES notation for 4-[4-[(E)-[(4-chlorophenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonate?
The canonical SMILES for 4-[4-[(E)-[(4-chlorophenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonate is CN(/N=C/c1cc[n+](CCCCS(=O)(=O)[O-])cc1)c1ccc(Cl)cc1.
What is the InChIKey of 4-[4-[(E)-[(4-chlorophenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonate?
The InChIKey is NWRLNZNYCJFTQU-UHFFFAOYSA-N. 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.
What are the key properties of 4-[4-[(E)-[(4-chlorophenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonate?
4-[4-[(E)-[(4-chlorophenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonate has a molecular weight of 381.89 g/mol, XLogP of 2.42, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-[(4-chlorophenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonate is sourced from PubChem (CID 87599436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).