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

C14H23N4O4+ — CID 7059853

IUPAC1,3-dimethyl-5-(3-morpholin-4-ium-4-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(/C=N/CCC[NH+]2CCOCC2)C(=O)N(C)C1=O
InChIInChI=1S/C14H22N4O4/c1-16-12(19)11(13(20)17(2)14(16)21)10-15-4-3-5-18-6-8-22-9-7-18/h10-11H,3-9H2,1-2H3/p+1/b15-10+
InChIKeyDCPFNEZETUPUOD-XNTDXEJSSA-O
MW311.36 g/mol
LogP-1.97
Rot. Bonds5

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

1,3-dimethyl-5-(3-morpholin-4-ium-4-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 7059853) has the molecular formula C14H23N4O4+ and a molecular weight of 311.36 g/mol. Its IUPAC name is 1,3-dimethyl-5-(3-morpholin-4-ium-4-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-dimethyl-5-(3-morpholin-4-ium-4-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione
PubChem CID7059853
Molecular FormulaC14H23N4O4+
Molecular Weight311.36 g/mol
Exact Mass311.17
IUPAC Name1,3-dimethyl-5-(3-morpholin-4-ium-4-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(/C=N/CCC[NH+]2CCOCC2)C(=O)N(C)C1=O
InChIInChI=1S/C14H22N4O4/c1-16-12(19)11(13(20)17(2)14(16)21)10-15-4-3-5-18-6-8-22-9-7-18/h10-11H,3-9H2,1-2H3/p+1/b15-10+
InChIKeyDCPFNEZETUPUOD-XNTDXEJSSA-O
XLogP-1.97
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 5-1.97
H-Bond Donors ≤ 51
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 1,3-dimethyl-5-(3-morpholin-4-ium-4-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1,3-dimethyl-5-(3-morpholin-4-ium-4-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione (CID 7059853) is 1,3-dimethyl-5-(3-morpholin-4-ium-4-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1,3-dimethyl-5-(3-morpholin-4-ium-4-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1,3-dimethyl-5-(3-morpholin-4-ium-4-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione is CN1C(=O)C(/C=N/CCC[NH+]2CCOCC2)C(=O)N(C)C1=O.
What is the InChIKey of 1,3-dimethyl-5-(3-morpholin-4-ium-4-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is DCPFNEZETUPUOD-XNTDXEJSSA-O. The full InChI is InChI=1S/C14H22N4O4/c1-16-12(19)11(13(20)17(2)14(16)21)10-15-4-3-5-18-6-8-22-9-7-18/h10-11H,3-9H2,1-2H3/p+1/b15-10+.
What are the key properties of 1,3-dimethyl-5-(3-morpholin-4-ium-4-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione?
1,3-dimethyl-5-(3-morpholin-4-ium-4-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 311.36 g/mol, XLogP of -1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(3-morpholin-4-ium-4-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7059853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).