4-[2-[(E)-(phenylhydrazinylidene)methyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid

C16H20N3O3S+ — CID 87598434

IUPAC4-[2-[(E)-(phenylhydrazinylidene)methyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid
SMILESO=S(=O)(O)CCCC[n+]1ccccc1/C=N/Nc1ccccc1
InChIInChI=1S/C16H19N3O3S/c20-23(21,22)13-7-6-12-19-11-5-4-10-16(19)14-17-18-15-8-2-1-3-9-15/h1-5,8-11,14H,6-7,12-13H2,(H,20,21,22)/p+1
InChIKeyXDSYOBIXVBZCGT-UHFFFAOYSA-O
MW334.42 g/mol
LogP2.09
Rot. Bonds8

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

4-[2-[(E)-(phenylhydrazinylidene)methyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid (PubChem CID 87598434) has the molecular formula C16H20N3O3S+ and a molecular weight of 334.42 g/mol. Its IUPAC name is 4-[2-[(E)-(phenylhydrazinylidene)methyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[2-[(E)-(phenylhydrazinylidene)methyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid
PubChem CID87598434
Molecular FormulaC16H20N3O3S+
Molecular Weight334.42 g/mol
Exact Mass334.12
IUPAC Name4-[2-[(E)-(phenylhydrazinylidene)methyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid
SMILESO=S(=O)(O)CCCC[n+]1ccccc1/C=N/Nc1ccccc1
InChIInChI=1S/C16H19N3O3S/c20-23(21,22)13-7-6-12-19-11-5-4-10-16(19)14-17-18-15-8-2-1-3-9-15/h1-5,8-11,14H,6-7,12-13H2,(H,20,21,22)/p+1
InChIKeyXDSYOBIXVBZCGT-UHFFFAOYSA-O
XLogP2.09
TPSA82.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.09
H-Bond Donors ≤ 52
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-[(E)-(phenylhydrazinylidene)methyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid?
The IUPAC name of 4-[2-[(E)-(phenylhydrazinylidene)methyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid (CID 87598434) is 4-[2-[(E)-(phenylhydrazinylidene)methyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid.
What is the SMILES notation for 4-[2-[(E)-(phenylhydrazinylidene)methyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid?
The canonical SMILES for 4-[2-[(E)-(phenylhydrazinylidene)methyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid is O=S(=O)(O)CCCC[n+]1ccccc1/C=N/Nc1ccccc1.
What is the InChIKey of 4-[2-[(E)-(phenylhydrazinylidene)methyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid?
The InChIKey is XDSYOBIXVBZCGT-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H19N3O3S/c20-23(21,22)13-7-6-12-19-11-5-4-10-16(19)14-17-18-15-8-2-1-3-9-15/h1-5,8-11,14H,6-7,12-13H2,(H,20,21,22)/p+1.
What are the key properties of 4-[2-[(E)-(phenylhydrazinylidene)methyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid?
4-[2-[(E)-(phenylhydrazinylidene)methyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid has a molecular weight of 334.42 g/mol, XLogP of 2.09, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(E)-(phenylhydrazinylidene)methyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid is sourced from PubChem (CID 87598434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).