1,3-dimethyl-5-[C-methyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione

C15H25N4O4+ — CID 7461447

IUPAC1,3-dimethyl-5-[C-methyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione
SMILESC/C(=N\CCC[NH+]1CCOCC1)C1C(=O)N(C)C(=O)N(C)C1=O
InChIInChI=1S/C15H24N4O4/c1-11(16-5-4-6-19-7-9-23-10-8-19)12-13(20)17(2)15(22)18(3)14(12)21/h12H,4-10H2,1-3H3/p+1/b16-11+
InChIKeyNFROMRCFZUSRSG-LFIBNONCSA-O
MW325.39 g/mol
LogP-1.58
Rot. Bonds5

About 1,3-dimethyl-5-[C-methyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione

1,3-dimethyl-5-[C-methyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione (PubChem CID 7461447) has the molecular formula C15H25N4O4+ and a molecular weight of 325.39 g/mol. Its IUPAC name is 1,3-dimethyl-5-[C-methyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-dimethyl-5-[C-methyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione
PubChem CID7461447
Molecular FormulaC15H25N4O4+
Molecular Weight325.39 g/mol
Exact Mass325.19
IUPAC Name1,3-dimethyl-5-[C-methyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione
SMILESC/C(=N\CCC[NH+]1CCOCC1)C1C(=O)N(C)C(=O)N(C)C1=O
InChIInChI=1S/C15H24N4O4/c1-11(16-5-4-6-19-7-9-23-10-8-19)12-13(20)17(2)15(22)18(3)14(12)21/h12H,4-10H2,1-3H3/p+1/b16-11+
InChIKeyNFROMRCFZUSRSG-LFIBNONCSA-O
XLogP-1.58
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 5-1.58
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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Related Compounds

1,3-Dimethyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 6997914
1,3-Dimethyl-5-(3-morpholin-4-ium-4-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7059853
5-(3-Morpholin-4-ium-4-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7348880
5-(3-Morpholin-4-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7348881
5-[C-ethyl-N-(2-morpholin-4-ium-4-ylethyl)carbonimidoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 7365883
5-[C-ethyl-N-(2-morpholin-4-ylethyl)carbonimidoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 7365884
(5R)-1-butyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7367744
(5R)-1-butyl-5-(2-morpholin-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7367745
5-(2-Morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7367871
(5S)-1-hexyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7367888
(5R)-1-methyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7368009
(5R)-1-methyl-5-(2-morpholin-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7368010

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[C-methyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1,3-dimethyl-5-[C-methyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione (CID 7461447) is 1,3-dimethyl-5-[C-methyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1,3-dimethyl-5-[C-methyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1,3-dimethyl-5-[C-methyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione is C/C(=N\CCC[NH+]1CCOCC1)C1C(=O)N(C)C(=O)N(C)C1=O.
What is the InChIKey of 1,3-dimethyl-5-[C-methyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is NFROMRCFZUSRSG-LFIBNONCSA-O. The full InChI is InChI=1S/C15H24N4O4/c1-11(16-5-4-6-19-7-9-23-10-8-19)12-13(20)17(2)15(22)18(3)14(12)21/h12H,4-10H2,1-3H3/p+1/b16-11+.
What are the key properties of 1,3-dimethyl-5-[C-methyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione?
1,3-dimethyl-5-[C-methyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 325.39 g/mol, XLogP of -1.58, 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-[C-methyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7461447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).