4-[5-(1-methyl-1-azoniabicyclo[2.2.2]oct-2-en-3-yl)-2-pyridinyl]morpholine chloride

C17H24ClN3O — CID 45486019

IUPAC4-[5-(1-methyl-1-azoniabicyclo[2.2.2]oct-2-en-3-yl)-2-pyridinyl]morpholine chloride
SMILESC[N+]12C=C(c3ccc(N4CCOCC4)nc3)C(CC1)CC2.[Cl-]
InChIInChI=1S/C17H24N3O.ClH/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;/h2-3,12-14H,4-11H2,1H3;1H/q+1;/p-1
InChIKeyBWMIFNZWBAZGJO-UHFFFAOYSA-M
MW321.85 g/mol
LogP-0.87
Rot. Bonds2

About 4-[5-(1-methyl-1-azoniabicyclo[2.2.2]oct-2-en-3-yl)-2-pyridinyl]morpholine chloride

4-[5-(1-methyl-1-azoniabicyclo[2.2.2]oct-2-en-3-yl)-2-pyridinyl]morpholine chloride (PubChem CID 45486019) has the molecular formula C17H24ClN3O and a molecular weight of 321.85 g/mol. Its IUPAC name is 4-[5-(1-methyl-1-azoniabicyclo[2.2.2]oct-2-en-3-yl)-2-pyridinyl]morpholine chloride.

Molecular Properties

Compound Name4-[5-(1-methyl-1-azoniabicyclo[2.2.2]oct-2-en-3-yl)-2-pyridinyl]morpholine chloride
PubChem CID45486019
Molecular FormulaC17H24ClN3O
Molecular Weight321.85 g/mol
Exact Mass321.16
IUPAC Name4-[5-(1-methyl-1-azoniabicyclo[2.2.2]oct-2-en-3-yl)-2-pyridinyl]morpholine chloride
SMILESC[N+]12C=C(c3ccc(N4CCOCC4)nc3)C(CC1)CC2.[Cl-]
InChIInChI=1S/C17H24N3O.ClH/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;/h2-3,12-14H,4-11H2,1H3;1H/q+1;/p-1
InChIKeyBWMIFNZWBAZGJO-UHFFFAOYSA-M
XLogP-0.87
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.85
LogP ≤ 5-0.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[5-(1-methyl-1-azoniabicyclo[2.2.2]oct-2-en-3-yl)-2-pyridinyl]morpholine chloride?
The IUPAC name of 4-[5-(1-methyl-1-azoniabicyclo[2.2.2]oct-2-en-3-yl)-2-pyridinyl]morpholine chloride (CID 45486019) is 4-[5-(1-methyl-1-azoniabicyclo[2.2.2]oct-2-en-3-yl)-2-pyridinyl]morpholine chloride.
What is the SMILES notation for 4-[5-(1-methyl-1-azoniabicyclo[2.2.2]oct-2-en-3-yl)-2-pyridinyl]morpholine chloride?
The canonical SMILES for 4-[5-(1-methyl-1-azoniabicyclo[2.2.2]oct-2-en-3-yl)-2-pyridinyl]morpholine chloride is C[N+]12C=C(c3ccc(N4CCOCC4)nc3)C(CC1)CC2.[Cl-].
What is the InChIKey of 4-[5-(1-methyl-1-azoniabicyclo[2.2.2]oct-2-en-3-yl)-2-pyridinyl]morpholine chloride?
The InChIKey is BWMIFNZWBAZGJO-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H24N3O.ClH/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;/h2-3,12-14H,4-11H2,1H3;1H/q+1;/p-1.
What are the key properties of 4-[5-(1-methyl-1-azoniabicyclo[2.2.2]oct-2-en-3-yl)-2-pyridinyl]morpholine chloride?
4-[5-(1-methyl-1-azoniabicyclo[2.2.2]oct-2-en-3-yl)-2-pyridinyl]morpholine chloride has a molecular weight of 321.85 g/mol, XLogP of -0.87, 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]oct-2-en-3-yl)-2-pyridinyl]morpholine chloride is sourced from PubChem (CID 45486019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).