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

C11H17N4O4+ — CID 7367871

IUPAC5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(/C=N/CC[NH+]2CCOCC2)C(=O)N1
InChIInChI=1S/C11H16N4O4/c16-9-8(10(17)14-11(18)13-9)7-12-1-2-15-3-5-19-6-4-15/h7-8H,1-6H2,(H2,13,14,16,17,18)/p+1/b12-7+
InChIKeyQXGDOWHXRZGWGE-KPKJPENVSA-O
MW269.28 g/mol
LogP-3.05
Rot. Bonds4

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

5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 7367871) has the molecular formula C11H17N4O4+ and a molecular weight of 269.28 g/mol. Its IUPAC name is 5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
PubChem CID7367871
Molecular FormulaC11H17N4O4+
Molecular Weight269.28 g/mol
Exact Mass269.12
IUPAC Name5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(/C=N/CC[NH+]2CCOCC2)C(=O)N1
InChIInChI=1S/C11H16N4O4/c16-9-8(10(17)14-11(18)13-9)7-12-1-2-15-3-5-19-6-4-15/h7-8H,1-6H2,(H2,13,14,16,17,18)/p+1/b12-7+
InChIKeyQXGDOWHXRZGWGE-KPKJPENVSA-O
XLogP-3.05
TPSA101.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 5-3.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione (CID 7367871) is 5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(/C=N/CC[NH+]2CCOCC2)C(=O)N1.
What is the InChIKey of 5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is QXGDOWHXRZGWGE-KPKJPENVSA-O. The full InChI is InChI=1S/C11H16N4O4/c16-9-8(10(17)14-11(18)13-9)7-12-1-2-15-3-5-19-6-4-15/h7-8H,1-6H2,(H2,13,14,16,17,18)/p+1/b12-7+.
What are the key properties of 5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione?
5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 269.28 g/mol, XLogP of -3.05, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7367871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).