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

C18H23N3O4S — CID 152771060

IUPAC4-[4-[[(4-methoxyphenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonate
SMILESCOc1ccc(N(C)N=Cc2cc[n+](CCCCS(=O)(=O)[O-])cc2)cc1
InChIInChI=1S/C18H23N3O4S/c1-20(17-5-7-18(25-2)8-6-17)19-15-16-9-12-21(13-10-16)11-3-4-14-26(22,23)24/h5-10,12-13,15H,3-4,11,14H2,1-2H3
InChIKeyLNAJCYKZWHYIDA-UHFFFAOYSA-N
MW377.47 g/mol
LogP1.78
Rot. Bonds9

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

4-[4-[[(4-methoxyphenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonate (PubChem CID 152771060) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is 4-[4-[[(4-methoxyphenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonate.

Molecular Properties

Compound Name4-[4-[[(4-methoxyphenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonate
PubChem CID152771060
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Name4-[4-[[(4-methoxyphenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonate
SMILESCOc1ccc(N(C)N=Cc2cc[n+](CCCCS(=O)(=O)[O-])cc2)cc1
InChIInChI=1S/C18H23N3O4S/c1-20(17-5-7-18(25-2)8-6-17)19-15-16-9-12-21(13-10-16)11-3-4-14-26(22,23)24/h5-10,12-13,15H,3-4,11,14H2,1-2H3
InChIKeyLNAJCYKZWHYIDA-UHFFFAOYSA-N
XLogP1.78
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2,2,2-Trifluoro-N-(4-(2-methoxyphenoxy)phenyl)-N-(3-pyridinylmethyl)ethanesulfonamide
CID 9825084
6-Methoxy-N-(3-sulfopropyl)quinolinium
CID 123936
4-[1-(4-Methoxyphenyl)aziridin-2-yl]pyridine
CID 3816221
Ethanesulfonic acid (3-phenoxymethyl-phenyl)-pyridin-3-ylmethyl-amide
CID 23521708
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]ethanesulfonamide
CID 4072948
1-(4-Methoxyphenyl)-4-(2-pyridin-4-ylethyl)piperazine
CID 2427421
N-(4-phenoxyphenyl)-N-(3-pyridinylmethyl)ethanesulfonamide
CID 9885608
N-(4-methoxyphenyl)-1-pyridin-4-ylmethanimine
CID 607582
Pyridinium, 4-((2-(4-methoxyphenyl)-2-methylhydrazinylidene)methyl)-1-methyl-, methyl sulfate (1:1)
CID 111747
N-(4-methoxyphenyl)-N-{1-methyl-2-oxo-2-[(2E)-2-(pyridin-3-ylmethylene)hydrazino]ethyl}methanesulfonamide
CID 5341504
2-[1-[3-(4-Aminophenoxy)-2-hydroxypropyl]pyridin-1-ium-4-yl]ethanesulfonate;hydrobromide
CID 16195162
4-[3-(4-Methoxyphenyl)-4,5-dihydrotriazol-4-yl]pyridine
CID 10400070

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(4-methoxyphenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonate?
The IUPAC name of 4-[4-[[(4-methoxyphenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonate (CID 152771060) is 4-[4-[[(4-methoxyphenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonate.
What is the SMILES notation for 4-[4-[[(4-methoxyphenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonate?
The canonical SMILES for 4-[4-[[(4-methoxyphenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonate is COc1ccc(N(C)N=Cc2cc[n+](CCCCS(=O)(=O)[O-])cc2)cc1.
What is the InChIKey of 4-[4-[[(4-methoxyphenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonate?
The InChIKey is LNAJCYKZWHYIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-20(17-5-7-18(25-2)8-6-17)19-15-16-9-12-21(13-10-16)11-3-4-14-26(22,23)24/h5-10,12-13,15H,3-4,11,14H2,1-2H3.
What are the key properties of 4-[4-[[(4-methoxyphenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonate?
4-[4-[[(4-methoxyphenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonate has a molecular weight of 377.47 g/mol, XLogP of 1.78, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(4-methoxyphenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonate is sourced from PubChem (CID 152771060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).