1,3-dimethyl-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione

C14H23N4O3+ — CID 7336033

IUPAC1,3-dimethyl-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(/C=N/CC[NH+]2CCCCC2)C(=O)N(C)C1=O
InChIInChI=1S/C14H22N4O3/c1-16-12(19)11(13(20)17(2)14(16)21)10-15-6-9-18-7-4-3-5-8-18/h10-11H,3-9H2,1-2H3/p+1/b15-10+
InChIKeyKXESLWIKBDSCDA-XNTDXEJSSA-O
MW295.36 g/mol
LogP-1.21
Rot. Bonds4

About 1,3-dimethyl-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione

1,3-dimethyl-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 7336033) has the molecular formula C14H23N4O3+ and a molecular weight of 295.36 g/mol. Its IUPAC name is 1,3-dimethyl-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-dimethyl-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
PubChem CID7336033
Molecular FormulaC14H23N4O3+
Molecular Weight295.36 g/mol
Exact Mass295.18
IUPAC Name1,3-dimethyl-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(/C=N/CC[NH+]2CCCCC2)C(=O)N(C)C1=O
InChIInChI=1S/C14H22N4O3/c1-16-12(19)11(13(20)17(2)14(16)21)10-15-6-9-18-7-4-3-5-8-18/h10-11H,3-9H2,1-2H3/p+1/b15-10+
InChIKeyKXESLWIKBDSCDA-XNTDXEJSSA-O
XLogP-1.21
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 5-1.21
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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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1,3-dimethyl-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione (CID 7336033) is 1,3-dimethyl-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1,3-dimethyl-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1,3-dimethyl-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione is CN1C(=O)C(/C=N/CC[NH+]2CCCCC2)C(=O)N(C)C1=O.
What is the InChIKey of 1,3-dimethyl-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is KXESLWIKBDSCDA-XNTDXEJSSA-O. The full InChI is InChI=1S/C14H22N4O3/c1-16-12(19)11(13(20)17(2)14(16)21)10-15-6-9-18-7-4-3-5-8-18/h10-11H,3-9H2,1-2H3/p+1/b15-10+.
What are the key properties of 1,3-dimethyl-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione?
1,3-dimethyl-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 295.36 g/mol, XLogP of -1.21, 4 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-piperidin-1-ium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7336033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).