4-[(1-oxido-1,3-diazinan-1-ium-1-yl)methyl]morpholine

C9H19N3O2 — CID 20977550

IUPAC4-[(1-oxido-1,3-diazinan-1-ium-1-yl)methyl]morpholine
SMILES[O-][N+]1(CN2CCOCC2)CCCNC1
InChIInChI=1S/C9H19N3O2/c13-12(5-1-2-10-8-12)9-11-3-6-14-7-4-11/h10H,1-9H2
InChIKeyNVAKBJDZRNJRMZ-UHFFFAOYSA-N
MW201.27 g/mol
LogP-0.46
Rot. Bonds2

About 4-[(1-oxido-1,3-diazinan-1-ium-1-yl)methyl]morpholine

4-[(1-oxido-1,3-diazinan-1-ium-1-yl)methyl]morpholine (PubChem CID 20977550) has the molecular formula C9H19N3O2 and a molecular weight of 201.27 g/mol. Its IUPAC name is 4-[(1-oxido-1,3-diazinan-1-ium-1-yl)methyl]morpholine.

Molecular Properties

Compound Name4-[(1-oxido-1,3-diazinan-1-ium-1-yl)methyl]morpholine
PubChem CID20977550
Molecular FormulaC9H19N3O2
Molecular Weight201.27 g/mol
Exact Mass201.15
IUPAC Name4-[(1-oxido-1,3-diazinan-1-ium-1-yl)methyl]morpholine
SMILES[O-][N+]1(CN2CCOCC2)CCCNC1
InChIInChI=1S/C9H19N3O2/c13-12(5-1-2-10-8-12)9-11-3-6-14-7-4-11/h10H,1-9H2
InChIKeyNVAKBJDZRNJRMZ-UHFFFAOYSA-N
XLogP-0.46
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-oxido-1,3-diazinan-1-ium-1-yl)methyl]morpholine?
The IUPAC name of 4-[(1-oxido-1,3-diazinan-1-ium-1-yl)methyl]morpholine (CID 20977550) is 4-[(1-oxido-1,3-diazinan-1-ium-1-yl)methyl]morpholine.
What is the SMILES notation for 4-[(1-oxido-1,3-diazinan-1-ium-1-yl)methyl]morpholine?
The canonical SMILES for 4-[(1-oxido-1,3-diazinan-1-ium-1-yl)methyl]morpholine is [O-][N+]1(CN2CCOCC2)CCCNC1.
What is the InChIKey of 4-[(1-oxido-1,3-diazinan-1-ium-1-yl)methyl]morpholine?
The InChIKey is NVAKBJDZRNJRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O2/c13-12(5-1-2-10-8-12)9-11-3-6-14-7-4-11/h10H,1-9H2.
What are the key properties of 4-[(1-oxido-1,3-diazinan-1-ium-1-yl)methyl]morpholine?
4-[(1-oxido-1,3-diazinan-1-ium-1-yl)methyl]morpholine has a molecular weight of 201.27 g/mol, XLogP of -0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-oxido-1,3-diazinan-1-ium-1-yl)methyl]morpholine is sourced from PubChem (CID 20977550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).