2-(4-methylmorpholin-4-ium-4-yl)-N-[3-[[2-(4-methylmorpholin-4-ium-4-yl)acetyl]amino]propyl]acetamide diiodide

C17H34I2N4O4 — CID 154584734

IUPAC2-(4-methylmorpholin-4-ium-4-yl)-N-[3-[[2-(4-methylmorpholin-4-ium-4-yl)acetyl]amino]propyl]acetamide diiodide
SMILESC[N+]1(CC(=O)NCCCNC(=O)C[N+]2(C)CCOCC2)CCOCC1.[I-].[I-]
InChIInChI=1S/C17H32N4O4.2HI/c1-20(6-10-24-11-7-20)14-16(22)18-4-3-5-19-17(23)15-21(2)8-12-25-13-9-21;;/h3-15H2,1-2H3;2*1H
InChIKeyXWEYTXVRUWSKIY-UHFFFAOYSA-N
MW612.29 g/mol
LogP-7.43
Rot. Bonds8

About 2-(4-methylmorpholin-4-ium-4-yl)-N-[3-[[2-(4-methylmorpholin-4-ium-4-yl)acetyl]amino]propyl]acetamide diiodide

2-(4-methylmorpholin-4-ium-4-yl)-N-[3-[[2-(4-methylmorpholin-4-ium-4-yl)acetyl]amino]propyl]acetamide diiodide (PubChem CID 154584734) has the molecular formula C17H34I2N4O4 and a molecular weight of 612.29 g/mol. Its IUPAC name is 2-(4-methylmorpholin-4-ium-4-yl)-N-[3-[[2-(4-methylmorpholin-4-ium-4-yl)acetyl]amino]propyl]acetamide diiodide.

Molecular Properties

Compound Name2-(4-methylmorpholin-4-ium-4-yl)-N-[3-[[2-(4-methylmorpholin-4-ium-4-yl)acetyl]amino]propyl]acetamide diiodide
PubChem CID154584734
Molecular FormulaC17H34I2N4O4
Molecular Weight612.29 g/mol
Exact Mass612.07
IUPAC Name2-(4-methylmorpholin-4-ium-4-yl)-N-[3-[[2-(4-methylmorpholin-4-ium-4-yl)acetyl]amino]propyl]acetamide diiodide
SMILESC[N+]1(CC(=O)NCCCNC(=O)C[N+]2(C)CCOCC2)CCOCC1.[I-].[I-]
InChIInChI=1S/C17H32N4O4.2HI/c1-20(6-10-24-11-7-20)14-16(22)18-4-3-5-19-17(23)15-21(2)8-12-25-13-9-21;;/h3-15H2,1-2H3;2*1H
InChIKeyXWEYTXVRUWSKIY-UHFFFAOYSA-N
XLogP-7.43
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.29
LogP ≤ 5-7.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylmorpholin-4-ium-4-yl)-N-[3-[[2-(4-methylmorpholin-4-ium-4-yl)acetyl]amino]propyl]acetamide diiodide?
The IUPAC name of 2-(4-methylmorpholin-4-ium-4-yl)-N-[3-[[2-(4-methylmorpholin-4-ium-4-yl)acetyl]amino]propyl]acetamide diiodide (CID 154584734) is 2-(4-methylmorpholin-4-ium-4-yl)-N-[3-[[2-(4-methylmorpholin-4-ium-4-yl)acetyl]amino]propyl]acetamide diiodide.
What is the SMILES notation for 2-(4-methylmorpholin-4-ium-4-yl)-N-[3-[[2-(4-methylmorpholin-4-ium-4-yl)acetyl]amino]propyl]acetamide diiodide?
The canonical SMILES for 2-(4-methylmorpholin-4-ium-4-yl)-N-[3-[[2-(4-methylmorpholin-4-ium-4-yl)acetyl]amino]propyl]acetamide diiodide is C[N+]1(CC(=O)NCCCNC(=O)C[N+]2(C)CCOCC2)CCOCC1.[I-].[I-].
What is the InChIKey of 2-(4-methylmorpholin-4-ium-4-yl)-N-[3-[[2-(4-methylmorpholin-4-ium-4-yl)acetyl]amino]propyl]acetamide diiodide?
The InChIKey is XWEYTXVRUWSKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O4.2HI/c1-20(6-10-24-11-7-20)14-16(22)18-4-3-5-19-17(23)15-21(2)8-12-25-13-9-21;;/h3-15H2,1-2H3;2*1H.
What are the key properties of 2-(4-methylmorpholin-4-ium-4-yl)-N-[3-[[2-(4-methylmorpholin-4-ium-4-yl)acetyl]amino]propyl]acetamide diiodide?
2-(4-methylmorpholin-4-ium-4-yl)-N-[3-[[2-(4-methylmorpholin-4-ium-4-yl)acetyl]amino]propyl]acetamide diiodide has a molecular weight of 612.29 g/mol, XLogP of -7.43, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylmorpholin-4-ium-4-yl)-N-[3-[[2-(4-methylmorpholin-4-ium-4-yl)acetyl]amino]propyl]acetamide diiodide is sourced from PubChem (CID 154584734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).