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

C12H19N4O4+ — CID 7348880

IUPAC5-(3-morpholin-4-ium-4-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(/C=N/CCC[NH+]2CCOCC2)C(=O)N1
InChIInChI=1S/C12H18N4O4/c17-10-9(11(18)15-12(19)14-10)8-13-2-1-3-16-4-6-20-7-5-16/h8-9H,1-7H2,(H2,14,15,17,18,19)/p+1/b13-8+
InChIKeyGERBNNSMSQRXAE-MDWZMJQESA-O
MW283.31 g/mol
LogP-2.66
Rot. Bonds5

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

5-(3-morpholin-4-ium-4-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 7348880) has the molecular formula C12H19N4O4+ and a molecular weight of 283.31 g/mol. Its IUPAC name is 5-(3-morpholin-4-ium-4-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-(3-morpholin-4-ium-4-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione
PubChem CID7348880
Molecular FormulaC12H19N4O4+
Molecular Weight283.31 g/mol
Exact Mass283.14
IUPAC Name5-(3-morpholin-4-ium-4-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(/C=N/CCC[NH+]2CCOCC2)C(=O)N1
InChIInChI=1S/C12H18N4O4/c17-10-9(11(18)15-12(19)14-10)8-13-2-1-3-16-4-6-20-7-5-16/h8-9H,1-7H2,(H2,14,15,17,18,19)/p+1/b13-8+
InChIKeyGERBNNSMSQRXAE-MDWZMJQESA-O
XLogP-2.66
TPSA101.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 5-2.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-morpholin-4-ium-4-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-(3-morpholin-4-ium-4-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione (CID 7348880) is 5-(3-morpholin-4-ium-4-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-(3-morpholin-4-ium-4-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-(3-morpholin-4-ium-4-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(/C=N/CCC[NH+]2CCOCC2)C(=O)N1.
What is the InChIKey of 5-(3-morpholin-4-ium-4-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is GERBNNSMSQRXAE-MDWZMJQESA-O. The full InChI is InChI=1S/C12H18N4O4/c17-10-9(11(18)15-12(19)14-10)8-13-2-1-3-16-4-6-20-7-5-16/h8-9H,1-7H2,(H2,14,15,17,18,19)/p+1/b13-8+.
What are the key properties of 5-(3-morpholin-4-ium-4-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione?
5-(3-morpholin-4-ium-4-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 283.31 g/mol, XLogP of -2.66, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-morpholin-4-ium-4-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7348880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).