1,3-dimethyl-5-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)iminomethyl]-1,3-diazinane-2,4,6-trione

C16H27N4O3+ — CID 7059764

IUPAC1,3-dimethyl-5-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)iminomethyl]-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(/C=N/C2CC(C)(C)[NH2+]C(C)(C)C2)C(=O)N(C)C1=O
InChIInChI=1S/C16H26N4O3/c1-15(2)7-10(8-16(3,4)18-15)17-9-11-12(21)19(5)14(23)20(6)13(11)22/h9-11,18H,7-8H2,1-6H3/p+1/b17-9+
InChIKeyLZTGSFOVNBKDPJ-RQZCQDPDSA-O
MW323.42 g/mol
LogP0.01
Rot. Bonds2

About 1,3-dimethyl-5-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)iminomethyl]-1,3-diazinane-2,4,6-trione

1,3-dimethyl-5-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)iminomethyl]-1,3-diazinane-2,4,6-trione (PubChem CID 7059764) has the molecular formula C16H27N4O3+ and a molecular weight of 323.42 g/mol. Its IUPAC name is 1,3-dimethyl-5-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)iminomethyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-dimethyl-5-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)iminomethyl]-1,3-diazinane-2,4,6-trione
PubChem CID7059764
Molecular FormulaC16H27N4O3+
Molecular Weight323.42 g/mol
Exact Mass323.21
IUPAC Name1,3-dimethyl-5-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)iminomethyl]-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(/C=N/C2CC(C)(C)[NH2+]C(C)(C)C2)C(=O)N(C)C1=O
InChIInChI=1S/C16H26N4O3/c1-15(2)7-10(8-16(3,4)18-15)17-9-11-12(21)19(5)14(23)20(6)13(11)22/h9-11,18H,7-8H2,1-6H3/p+1/b17-9+
InChIKeyLZTGSFOVNBKDPJ-RQZCQDPDSA-O
XLogP0.01
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-(2,2,6,6-Tetramethylpiperidin-4-yl)-1,3-diazinane-2,4-dione
CID 22966706
1,3-Dimethyl-5-[(2,2,6,6-tetramethylpiperidin-4-yl)iminomethyl]-1,3-diazinane-2,4,6-trione
CID 7059765
1,3-Dimethyl-5-(piperidin-1-ium-4-ylmethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7059880
1,3-Dimethyl-5-(piperidin-4-ylmethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7059881
Cyclohexyl-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]propyl]azanium
CID 7285010
5-[3-(Cyclohexylamino)propyliminomethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 7285011
3-[[(5R)-1-hexyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium
CID 7367050
(5R)-5-[3-(dimethylamino)propyliminomethyl]-1-hexyl-1,3-diazinane-2,4,6-trione
CID 7367051
2-[(1-Cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium
CID 7367154
1-Cyclohexyl-5-[2-(diethylamino)ethyliminomethyl]-1,3-diazinane-2,4,6-trione
CID 7367155
(5R)-1-cyclohexyl-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7367293
(5R)-1-cyclohexyl-5-(2-piperidin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7367294

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)iminomethyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1,3-dimethyl-5-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)iminomethyl]-1,3-diazinane-2,4,6-trione (CID 7059764) is 1,3-dimethyl-5-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)iminomethyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1,3-dimethyl-5-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)iminomethyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1,3-dimethyl-5-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)iminomethyl]-1,3-diazinane-2,4,6-trione is CN1C(=O)C(/C=N/C2CC(C)(C)[NH2+]C(C)(C)C2)C(=O)N(C)C1=O.
What is the InChIKey of 1,3-dimethyl-5-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)iminomethyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is LZTGSFOVNBKDPJ-RQZCQDPDSA-O. The full InChI is InChI=1S/C16H26N4O3/c1-15(2)7-10(8-16(3,4)18-15)17-9-11-12(21)19(5)14(23)20(6)13(11)22/h9-11,18H,7-8H2,1-6H3/p+1/b17-9+.
What are the key properties of 1,3-dimethyl-5-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)iminomethyl]-1,3-diazinane-2,4,6-trione?
1,3-dimethyl-5-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)iminomethyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 323.42 g/mol, XLogP of 0.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)iminomethyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7059764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).