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

C17H21N4O5S+ — CID 91255414

IUPAC4-[3-[[methyl-(4-nitrophenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid
SMILESCN(N=Cc1ccc[n+](CCCCS(=O)(=O)O)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H20N4O5S/c1-19(16-6-8-17(9-7-16)21(22)23)18-13-15-5-4-11-20(14-15)10-2-3-12-27(24,25)26/h4-9,11,13-14H,2-3,10,12H2,1H3/p+1
InChIKeyQKAYHCBDEWWHDE-UHFFFAOYSA-O
MW393.45 g/mol
LogP2.02
Rot. Bonds9

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

4-[3-[[methyl-(4-nitrophenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid (PubChem CID 91255414) has the molecular formula C17H21N4O5S+ and a molecular weight of 393.45 g/mol. Its IUPAC name is 4-[3-[[methyl-(4-nitrophenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[3-[[methyl-(4-nitrophenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid
PubChem CID91255414
Molecular FormulaC17H21N4O5S+
Molecular Weight393.45 g/mol
Exact Mass393.12
IUPAC Name4-[3-[[methyl-(4-nitrophenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid
SMILESCN(N=Cc1ccc[n+](CCCCS(=O)(=O)O)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H20N4O5S/c1-19(16-6-8-17(9-7-16)21(22)23)18-13-15-5-4-11-20(14-15)10-2-3-12-27(24,25)26/h4-9,11,13-14H,2-3,10,12H2,1H3/p+1
InChIKeyQKAYHCBDEWWHDE-UHFFFAOYSA-O
XLogP2.02
TPSA116.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.02
H-Bond Donors ≤ 51
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[methyl-(4-nitrophenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid?
The IUPAC name of 4-[3-[[methyl-(4-nitrophenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid (CID 91255414) is 4-[3-[[methyl-(4-nitrophenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid.
What is the SMILES notation for 4-[3-[[methyl-(4-nitrophenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid?
The canonical SMILES for 4-[3-[[methyl-(4-nitrophenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid is CN(N=Cc1ccc[n+](CCCCS(=O)(=O)O)c1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-[3-[[methyl-(4-nitrophenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid?
The InChIKey is QKAYHCBDEWWHDE-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H20N4O5S/c1-19(16-6-8-17(9-7-16)21(22)23)18-13-15-5-4-11-20(14-15)10-2-3-12-27(24,25)26/h4-9,11,13-14H,2-3,10,12H2,1H3/p+1.
What are the key properties of 4-[3-[[methyl-(4-nitrophenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid?
4-[3-[[methyl-(4-nitrophenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid has a molecular weight of 393.45 g/mol, XLogP of 2.02, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[methyl-(4-nitrophenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid is sourced from PubChem (CID 91255414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).