1-methyl-3-morpholin-4-yl-1-azoniabicyclo[2.2.2]octane-3-carbonitrile iodide

C13H22IN3O — CID 659955

IUPAC1-methyl-3-morpholin-4-yl-1-azoniabicyclo[2.2.2]octane-3-carbonitrile iodide
SMILESC[N+]12CCC(CC1)C(C#N)(N1CCOCC1)C2.[I-]
InChIInChI=1S/C13H22N3O.HI/c1-16-6-2-12(3-7-16)13(10-14,11-16)15-4-8-17-9-5-15;/h12H,2-9,11H2,1H3;1H/q+1;/p-1
InChIKeyWYMJVURMLBGQIY-UHFFFAOYSA-M
MW363.24 g/mol
LogP-2.54
Rot. Bonds1

About 1-methyl-3-morpholin-4-yl-1-azoniabicyclo[2.2.2]octane-3-carbonitrile iodide

1-methyl-3-morpholin-4-yl-1-azoniabicyclo[2.2.2]octane-3-carbonitrile iodide (PubChem CID 659955) has the molecular formula C13H22IN3O and a molecular weight of 363.24 g/mol. Its IUPAC name is 1-methyl-3-morpholin-4-yl-1-azoniabicyclo[2.2.2]octane-3-carbonitrile iodide.

Molecular Properties

Compound Name1-methyl-3-morpholin-4-yl-1-azoniabicyclo[2.2.2]octane-3-carbonitrile iodide
PubChem CID659955
Molecular FormulaC13H22IN3O
Molecular Weight363.24 g/mol
Exact Mass363.08
IUPAC Name1-methyl-3-morpholin-4-yl-1-azoniabicyclo[2.2.2]octane-3-carbonitrile iodide
SMILESC[N+]12CCC(CC1)C(C#N)(N1CCOCC1)C2.[I-]
InChIInChI=1S/C13H22N3O.HI/c1-16-6-2-12(3-7-16)13(10-14,11-16)15-4-8-17-9-5-15;/h12H,2-9,11H2,1H3;1H/q+1;/p-1
InChIKeyWYMJVURMLBGQIY-UHFFFAOYSA-M
XLogP-2.54
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.24
LogP ≤ 5-2.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 1-methyl-3-morpholin-4-yl-1-azoniabicyclo[2.2.2]octane-3-carbonitrile iodide?
The IUPAC name of 1-methyl-3-morpholin-4-yl-1-azoniabicyclo[2.2.2]octane-3-carbonitrile iodide (CID 659955) is 1-methyl-3-morpholin-4-yl-1-azoniabicyclo[2.2.2]octane-3-carbonitrile iodide.
What is the SMILES notation for 1-methyl-3-morpholin-4-yl-1-azoniabicyclo[2.2.2]octane-3-carbonitrile iodide?
The canonical SMILES for 1-methyl-3-morpholin-4-yl-1-azoniabicyclo[2.2.2]octane-3-carbonitrile iodide is C[N+]12CCC(CC1)C(C#N)(N1CCOCC1)C2.[I-].
What is the InChIKey of 1-methyl-3-morpholin-4-yl-1-azoniabicyclo[2.2.2]octane-3-carbonitrile iodide?
The InChIKey is WYMJVURMLBGQIY-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H22N3O.HI/c1-16-6-2-12(3-7-16)13(10-14,11-16)15-4-8-17-9-5-15;/h12H,2-9,11H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-methyl-3-morpholin-4-yl-1-azoniabicyclo[2.2.2]octane-3-carbonitrile iodide?
1-methyl-3-morpholin-4-yl-1-azoniabicyclo[2.2.2]octane-3-carbonitrile iodide has a molecular weight of 363.24 g/mol, XLogP of -2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-morpholin-4-yl-1-azoniabicyclo[2.2.2]octane-3-carbonitrile iodide is sourced from PubChem (CID 659955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).