(4S,5R)-3-(iminomethylidene)-4-(1-methylpyridin-1-ium-3-yl)-5-pyridin-1-ium-1-ylpiperidine-2,6-dione

C17H16N4O2+2 — CID 176522837

IUPAC(4S,5R)-3-(iminomethylidene)-4-(1-methylpyridin-1-ium-3-yl)-5-pyridin-1-ium-1-ylpiperidine-2,6-dione
SMILESC[n+]1cccc([C@H]2C(=C=N)C(=O)NC(=O)[C@@H]2[n+]2ccccc2)c1
InChIInChI=1S/C17H15N4O2/c1-20-7-5-6-12(11-20)14-13(10-18)16(22)19-17(23)15(14)21-8-3-2-4-9-21/h2-9,11,14-15,18H,1H3/q+1/p+1/t14-,15+/m0/s1
InChIKeySAVFSINPEYFJBS-LSDHHAIUSA-O
MW308.34 g/mol
LogP-0.05
Rot. Bonds2

About (4S,5R)-3-(iminomethylidene)-4-(1-methylpyridin-1-ium-3-yl)-5-pyridin-1-ium-1-ylpiperidine-2,6-dione

(4S,5R)-3-(iminomethylidene)-4-(1-methylpyridin-1-ium-3-yl)-5-pyridin-1-ium-1-ylpiperidine-2,6-dione (PubChem CID 176522837) has the molecular formula C17H16N4O2+2 and a molecular weight of 308.34 g/mol. Its IUPAC name is (4S,5R)-3-(iminomethylidene)-4-(1-methylpyridin-1-ium-3-yl)-5-pyridin-1-ium-1-ylpiperidine-2,6-dione.

Molecular Properties

Compound Name(4S,5R)-3-(iminomethylidene)-4-(1-methylpyridin-1-ium-3-yl)-5-pyridin-1-ium-1-ylpiperidine-2,6-dione
PubChem CID176522837
Molecular FormulaC17H16N4O2+2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name(4S,5R)-3-(iminomethylidene)-4-(1-methylpyridin-1-ium-3-yl)-5-pyridin-1-ium-1-ylpiperidine-2,6-dione
SMILESC[n+]1cccc([C@H]2C(=C=N)C(=O)NC(=O)[C@@H]2[n+]2ccccc2)c1
InChIInChI=1S/C17H15N4O2/c1-20-7-5-6-12(11-20)14-13(10-18)16(22)19-17(23)15(14)21-8-3-2-4-9-21/h2-9,11,14-15,18H,1H3/q+1/p+1/t14-,15+/m0/s1
InChIKeySAVFSINPEYFJBS-LSDHHAIUSA-O
XLogP-0.05
TPSA77.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(4S,5R)-4-(4-fluorophenyl)-3-(iminomethylidene)-5-pyridin-1-ium-1-ylpiperidine-2,6-dione
CID 176522841
(4S,5R)-4-(2-fluorophenyl)-3-(iminomethylidene)-5-pyridin-1-ium-1-ylpiperidine-2,6-dione
CID 176522839
[(4R,5S)-2,6-dioxo-4-phenyl-5-pyridin-1-ium-1-ylpiperidin-3-ylidene]methylideneazanide
CID 14511741
2-[3-[3-(iminomethylidene)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidin-4-yl]phenoxy]acetamide
CID 176522144
(3R,4S)-4-(4-bromophenyl)-5-(iminomethylidene)-3-pyridin-1-ium-1-yl-6-sulfanylidenepiperidin-2-one
CID 176522848
[(4S,5R)-2,6-dioxo-4-(4-phenoxyphenyl)-5-pyridin-1-ium-1-ylpiperidin-3-ylidene]methylideneazanide
CID 87942732
[(4R,5S)-4-(2-methylphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidin-3-ylidene]methylideneazanide
CID 135001482
[4-(4-fluorophenyl)-6-oxo-5-pyridin-1-ium-1-yl-2-sulfanylidenepiperidin-3-ylidene]methylideneazanide
CID 135461591
(4R,5S)-4-(4-hydroxyphenyl)-3-(iminomethylidene)-5-pyridin-1-ium-1-ylpiperidine-2,6-dithione
CID 176543267
4-(4-fluorophenyl)-5-(iminomethylidene)-3-(4-pyridin-4-ylpyridin-1-ium-1-yl)-6-sulfanylidenepiperidin-2-one
CID 176518452
4-(2,4-dinitrophenyl)-5-(iminomethylidene)-3-(3-methylpyridin-1-ium-1-yl)-6-sulfanylidenepiperidin-2-one
CID 176516776
2,6-dioxo-4-phenyl-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile chloride
CID 90483158

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-(iminomethylidene)-4-(1-methylpyridin-1-ium-3-yl)-5-pyridin-1-ium-1-ylpiperidine-2,6-dione?
The IUPAC name of (4S,5R)-3-(iminomethylidene)-4-(1-methylpyridin-1-ium-3-yl)-5-pyridin-1-ium-1-ylpiperidine-2,6-dione (CID 176522837) is (4S,5R)-3-(iminomethylidene)-4-(1-methylpyridin-1-ium-3-yl)-5-pyridin-1-ium-1-ylpiperidine-2,6-dione.
What is the SMILES notation for (4S,5R)-3-(iminomethylidene)-4-(1-methylpyridin-1-ium-3-yl)-5-pyridin-1-ium-1-ylpiperidine-2,6-dione?
The canonical SMILES for (4S,5R)-3-(iminomethylidene)-4-(1-methylpyridin-1-ium-3-yl)-5-pyridin-1-ium-1-ylpiperidine-2,6-dione is C[n+]1cccc([C@H]2C(=C=N)C(=O)NC(=O)[C@@H]2[n+]2ccccc2)c1.
What is the InChIKey of (4S,5R)-3-(iminomethylidene)-4-(1-methylpyridin-1-ium-3-yl)-5-pyridin-1-ium-1-ylpiperidine-2,6-dione?
The InChIKey is SAVFSINPEYFJBS-LSDHHAIUSA-O. The full InChI is InChI=1S/C17H15N4O2/c1-20-7-5-6-12(11-20)14-13(10-18)16(22)19-17(23)15(14)21-8-3-2-4-9-21/h2-9,11,14-15,18H,1H3/q+1/p+1/t14-,15+/m0/s1.
What are the key properties of (4S,5R)-3-(iminomethylidene)-4-(1-methylpyridin-1-ium-3-yl)-5-pyridin-1-ium-1-ylpiperidine-2,6-dione?
(4S,5R)-3-(iminomethylidene)-4-(1-methylpyridin-1-ium-3-yl)-5-pyridin-1-ium-1-ylpiperidine-2,6-dione has a molecular weight of 308.34 g/mol, XLogP of -0.05, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3-(iminomethylidene)-4-(1-methylpyridin-1-ium-3-yl)-5-pyridin-1-ium-1-ylpiperidine-2,6-dione is sourced from PubChem (CID 176522837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).