3-[4-[3-(methylamino)propyl]morpholin-4-ium-4-yl]pyrrolidine-2,5-dione

C12H22N3O3+ — CID 87456034

IUPAC3-[4-[3-(methylamino)propyl]morpholin-4-ium-4-yl]pyrrolidine-2,5-dione
SMILESCNCCC[N+]1(C2CC(=O)NC2=O)CCOCC1
InChIInChI=1S/C12H21N3O3/c1-13-3-2-4-15(5-7-18-8-6-15)10-9-11(16)14-12(10)17/h10,13H,2-9H2,1H3/p+1
InChIKeyKOUMTSXQVOXSMN-UHFFFAOYSA-O
MW256.33 g/mol
LogP-1.14
Rot. Bonds5

About 3-[4-[3-(methylamino)propyl]morpholin-4-ium-4-yl]pyrrolidine-2,5-dione

3-[4-[3-(methylamino)propyl]morpholin-4-ium-4-yl]pyrrolidine-2,5-dione (PubChem CID 87456034) has the molecular formula C12H22N3O3+ and a molecular weight of 256.33 g/mol. Its IUPAC name is 3-[4-[3-(methylamino)propyl]morpholin-4-ium-4-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[4-[3-(methylamino)propyl]morpholin-4-ium-4-yl]pyrrolidine-2,5-dione
PubChem CID87456034
Molecular FormulaC12H22N3O3+
Molecular Weight256.33 g/mol
Exact Mass256.17
IUPAC Name3-[4-[3-(methylamino)propyl]morpholin-4-ium-4-yl]pyrrolidine-2,5-dione
SMILESCNCCC[N+]1(C2CC(=O)NC2=O)CCOCC1
InChIInChI=1S/C12H21N3O3/c1-13-3-2-4-15(5-7-18-8-6-15)10-9-11(16)14-12(10)17/h10,13H,2-9H2,1H3/p+1
InChIKeyKOUMTSXQVOXSMN-UHFFFAOYSA-O
XLogP-1.14
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 5-1.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(methylamino)propyl]morpholin-4-ium-4-yl]pyrrolidine-2,5-dione?
The IUPAC name of 3-[4-[3-(methylamino)propyl]morpholin-4-ium-4-yl]pyrrolidine-2,5-dione (CID 87456034) is 3-[4-[3-(methylamino)propyl]morpholin-4-ium-4-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[4-[3-(methylamino)propyl]morpholin-4-ium-4-yl]pyrrolidine-2,5-dione?
The canonical SMILES for 3-[4-[3-(methylamino)propyl]morpholin-4-ium-4-yl]pyrrolidine-2,5-dione is CNCCC[N+]1(C2CC(=O)NC2=O)CCOCC1.
What is the InChIKey of 3-[4-[3-(methylamino)propyl]morpholin-4-ium-4-yl]pyrrolidine-2,5-dione?
The InChIKey is KOUMTSXQVOXSMN-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H21N3O3/c1-13-3-2-4-15(5-7-18-8-6-15)10-9-11(16)14-12(10)17/h10,13H,2-9H2,1H3/p+1.
What are the key properties of 3-[4-[3-(methylamino)propyl]morpholin-4-ium-4-yl]pyrrolidine-2,5-dione?
3-[4-[3-(methylamino)propyl]morpholin-4-ium-4-yl]pyrrolidine-2,5-dione has a molecular weight of 256.33 g/mol, XLogP of -1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(methylamino)propyl]morpholin-4-ium-4-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 87456034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).