4-[5-(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-2-pyridinyl]morpholine iodide

C17H26IN3O — CID 45486036

IUPAC4-[5-(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-2-pyridinyl]morpholine iodide
SMILESC[N+]12CCC(CC1)C(c1ccc(N3CCOCC3)nc1)C2.[I-]
InChIInChI=1S/C17H26N3O.HI/c1-20-8-4-14(5-9-20)16(13-20)15-2-3-17(18-12-15)19-6-10-21-11-7-19;/h2-3,12,14,16H,4-11,13H2,1H3;1H/q+1;/p-1
InChIKeyVJSGVYMXXNQXGW-UHFFFAOYSA-M
MW415.32 g/mol
LogP-1.12
Rot. Bonds2

About 4-[5-(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-2-pyridinyl]morpholine iodide

4-[5-(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-2-pyridinyl]morpholine iodide (PubChem CID 45486036) has the molecular formula C17H26IN3O and a molecular weight of 415.32 g/mol. Its IUPAC name is 4-[5-(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-2-pyridinyl]morpholine iodide.

Molecular Properties

Compound Name4-[5-(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-2-pyridinyl]morpholine iodide
PubChem CID45486036
Molecular FormulaC17H26IN3O
Molecular Weight415.32 g/mol
Exact Mass415.11
IUPAC Name4-[5-(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-2-pyridinyl]morpholine iodide
SMILESC[N+]12CCC(CC1)C(c1ccc(N3CCOCC3)nc1)C2.[I-]
InChIInChI=1S/C17H26N3O.HI/c1-20-8-4-14(5-9-20)16(13-20)15-2-3-17(18-12-15)19-6-10-21-11-7-19;/h2-3,12,14,16H,4-11,13H2,1H3;1H/q+1;/p-1
InChIKeyVJSGVYMXXNQXGW-UHFFFAOYSA-M
XLogP-1.12
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.32
LogP ≤ 5-1.12
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 4-[5-(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-2-pyridinyl]morpholine iodide?
The IUPAC name of 4-[5-(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-2-pyridinyl]morpholine iodide (CID 45486036) is 4-[5-(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-2-pyridinyl]morpholine iodide.
What is the SMILES notation for 4-[5-(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-2-pyridinyl]morpholine iodide?
The canonical SMILES for 4-[5-(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-2-pyridinyl]morpholine iodide is C[N+]12CCC(CC1)C(c1ccc(N3CCOCC3)nc1)C2.[I-].
What is the InChIKey of 4-[5-(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-2-pyridinyl]morpholine iodide?
The InChIKey is VJSGVYMXXNQXGW-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H26N3O.HI/c1-20-8-4-14(5-9-20)16(13-20)15-2-3-17(18-12-15)19-6-10-21-11-7-19;/h2-3,12,14,16H,4-11,13H2,1H3;1H/q+1;/p-1.
What are the key properties of 4-[5-(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-2-pyridinyl]morpholine iodide?
4-[5-(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-2-pyridinyl]morpholine iodide has a molecular weight of 415.32 g/mol, XLogP of -1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-2-pyridinyl]morpholine iodide is sourced from PubChem (CID 45486036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).