2,4-dimethyl-9-(2-pyridin-2-ylethyl)-3-oxa-9-aza-6-azoniaspiro[5.5]undecane chloride

C17H28ClN3O — CID 24758720

IUPAC2,4-dimethyl-9-(2-pyridin-2-ylethyl)-3-oxa-9-aza-6-azoniaspiro[5.5]undecane chloride
SMILESCC1C[N+]2(CCN(CCc3ccccn3)CC2)CC(C)O1.[Cl-]
InChIInChI=1S/C17H28N3O.ClH/c1-15-13-20(14-16(2)21-15)11-9-19(10-12-20)8-6-17-5-3-4-7-18-17;/h3-5,7,15-16H,6,8-14H2,1-2H3;1H/q+1;/p-1
InChIKeyHGEFUGDYHPOZDH-UHFFFAOYSA-M
MW325.88 g/mol
LogP-1.43
Rot. Bonds3

About 2,4-dimethyl-9-(2-pyridin-2-ylethyl)-3-oxa-9-aza-6-azoniaspiro[5.5]undecane chloride

2,4-dimethyl-9-(2-pyridin-2-ylethyl)-3-oxa-9-aza-6-azoniaspiro[5.5]undecane chloride (PubChem CID 24758720) has the molecular formula C17H28ClN3O and a molecular weight of 325.88 g/mol. Its IUPAC name is 2,4-dimethyl-9-(2-pyridin-2-ylethyl)-3-oxa-9-aza-6-azoniaspiro[5.5]undecane chloride.

Molecular Properties

Compound Name2,4-dimethyl-9-(2-pyridin-2-ylethyl)-3-oxa-9-aza-6-azoniaspiro[5.5]undecane chloride
PubChem CID24758720
Molecular FormulaC17H28ClN3O
Molecular Weight325.88 g/mol
Exact Mass325.19
IUPAC Name2,4-dimethyl-9-(2-pyridin-2-ylethyl)-3-oxa-9-aza-6-azoniaspiro[5.5]undecane chloride
SMILESCC1C[N+]2(CCN(CCc3ccccn3)CC2)CC(C)O1.[Cl-]
InChIInChI=1S/C17H28N3O.ClH/c1-15-13-20(14-16(2)21-15)11-9-19(10-12-20)8-6-17-5-3-4-7-18-17;/h3-5,7,15-16H,6,8-14H2,1-2H3;1H/q+1;/p-1
InChIKeyHGEFUGDYHPOZDH-UHFFFAOYSA-M
XLogP-1.43
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.88
LogP ≤ 5-1.43
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 2,4-dimethyl-9-(2-pyridin-2-ylethyl)-3-oxa-9-aza-6-azoniaspiro[5.5]undecane chloride?
The IUPAC name of 2,4-dimethyl-9-(2-pyridin-2-ylethyl)-3-oxa-9-aza-6-azoniaspiro[5.5]undecane chloride (CID 24758720) is 2,4-dimethyl-9-(2-pyridin-2-ylethyl)-3-oxa-9-aza-6-azoniaspiro[5.5]undecane chloride.
What is the SMILES notation for 2,4-dimethyl-9-(2-pyridin-2-ylethyl)-3-oxa-9-aza-6-azoniaspiro[5.5]undecane chloride?
The canonical SMILES for 2,4-dimethyl-9-(2-pyridin-2-ylethyl)-3-oxa-9-aza-6-azoniaspiro[5.5]undecane chloride is CC1C[N+]2(CCN(CCc3ccccn3)CC2)CC(C)O1.[Cl-].
What is the InChIKey of 2,4-dimethyl-9-(2-pyridin-2-ylethyl)-3-oxa-9-aza-6-azoniaspiro[5.5]undecane chloride?
The InChIKey is HGEFUGDYHPOZDH-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H28N3O.ClH/c1-15-13-20(14-16(2)21-15)11-9-19(10-12-20)8-6-17-5-3-4-7-18-17;/h3-5,7,15-16H,6,8-14H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2,4-dimethyl-9-(2-pyridin-2-ylethyl)-3-oxa-9-aza-6-azoniaspiro[5.5]undecane chloride?
2,4-dimethyl-9-(2-pyridin-2-ylethyl)-3-oxa-9-aza-6-azoniaspiro[5.5]undecane chloride has a molecular weight of 325.88 g/mol, XLogP of -1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-9-(2-pyridin-2-ylethyl)-3-oxa-9-aza-6-azoniaspiro[5.5]undecane chloride is sourced from PubChem (CID 24758720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).