3-[4-[[methyl-(4-nitrophenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid

C16H19N4O5S+ — CID 91103281

IUPAC3-[4-[[methyl-(4-nitrophenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid
SMILESCN(N=Cc1cc[n+](CCCS(=O)(=O)O)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H18N4O5S/c1-18(15-3-5-16(6-4-15)20(21)22)17-13-14-7-10-19(11-8-14)9-2-12-26(23,24)25/h3-8,10-11,13H,2,9,12H2,1H3/p+1
InChIKeyOOFXCWMEZFWXDE-UHFFFAOYSA-O
MW379.42 g/mol
LogP1.63
Rot. Bonds8

About 3-[4-[[methyl-(4-nitrophenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid

3-[4-[[methyl-(4-nitrophenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid (PubChem CID 91103281) has the molecular formula C16H19N4O5S+ and a molecular weight of 379.42 g/mol. Its IUPAC name is 3-[4-[[methyl-(4-nitrophenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-[[methyl-(4-nitrophenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid
PubChem CID91103281
Molecular FormulaC16H19N4O5S+
Molecular Weight379.42 g/mol
Exact Mass379.11
IUPAC Name3-[4-[[methyl-(4-nitrophenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid
SMILESCN(N=Cc1cc[n+](CCCS(=O)(=O)O)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H18N4O5S/c1-18(15-3-5-16(6-4-15)20(21)22)17-13-14-7-10-19(11-8-14)9-2-12-26(23,24)25/h3-8,10-11,13H,2,9,12H2,1H3/p+1
InChIKeyOOFXCWMEZFWXDE-UHFFFAOYSA-O
XLogP1.63
TPSA116.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 3-[4-[[methyl-(4-nitrophenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[4-[[methyl-(4-nitrophenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid (CID 91103281) is 3-[4-[[methyl-(4-nitrophenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[4-[[methyl-(4-nitrophenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[4-[[methyl-(4-nitrophenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid is CN(N=Cc1cc[n+](CCCS(=O)(=O)O)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[4-[[methyl-(4-nitrophenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid?
The InChIKey is OOFXCWMEZFWXDE-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H18N4O5S/c1-18(15-3-5-16(6-4-15)20(21)22)17-13-14-7-10-19(11-8-14)9-2-12-26(23,24)25/h3-8,10-11,13H,2,9,12H2,1H3/p+1.
What are the key properties of 3-[4-[[methyl-(4-nitrophenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid?
3-[4-[[methyl-(4-nitrophenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid has a molecular weight of 379.42 g/mol, XLogP of 1.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[methyl-(4-nitrophenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 91103281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).