4-ethyl-3,3-dimethyl-6-propyl-1,3-oxazinan-3-ium

C11H24NO+ — CID 21354404

IUPAC4-ethyl-3,3-dimethyl-6-propyl-1,3-oxazinan-3-ium
SMILESCCCC1CC(CC)[N+](C)(C)CO1
InChIInChI=1S/C11H24NO/c1-5-7-11-8-10(6-2)12(3,4)9-13-11/h10-11H,5-9H2,1-4H3/q+1
InChIKeySTNGUMPFXMSJEA-UHFFFAOYSA-N
MW186.32 g/mol
LogP2.39
Rot. Bonds3

About 4-ethyl-3,3-dimethyl-6-propyl-1,3-oxazinan-3-ium

4-ethyl-3,3-dimethyl-6-propyl-1,3-oxazinan-3-ium (PubChem CID 21354404) has the molecular formula C11H24NO+ and a molecular weight of 186.32 g/mol. Its IUPAC name is 4-ethyl-3,3-dimethyl-6-propyl-1,3-oxazinan-3-ium.

Molecular Properties

Compound Name4-ethyl-3,3-dimethyl-6-propyl-1,3-oxazinan-3-ium
PubChem CID21354404
Molecular FormulaC11H24NO+
Molecular Weight186.32 g/mol
Exact Mass186.19
IUPAC Name4-ethyl-3,3-dimethyl-6-propyl-1,3-oxazinan-3-ium
SMILESCCCC1CC(CC)[N+](C)(C)CO1
InChIInChI=1S/C11H24NO/c1-5-7-11-8-10(6-2)12(3,4)9-13-11/h10-11H,5-9H2,1-4H3/q+1
InChIKeySTNGUMPFXMSJEA-UHFFFAOYSA-N
XLogP2.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-ethyl-3,3-dimethyl-6-propyl-1,3-oxazinan-3-ium?
The IUPAC name of 4-ethyl-3,3-dimethyl-6-propyl-1,3-oxazinan-3-ium (CID 21354404) is 4-ethyl-3,3-dimethyl-6-propyl-1,3-oxazinan-3-ium.
What is the SMILES notation for 4-ethyl-3,3-dimethyl-6-propyl-1,3-oxazinan-3-ium?
The canonical SMILES for 4-ethyl-3,3-dimethyl-6-propyl-1,3-oxazinan-3-ium is CCCC1CC(CC)[N+](C)(C)CO1.
What is the InChIKey of 4-ethyl-3,3-dimethyl-6-propyl-1,3-oxazinan-3-ium?
The InChIKey is STNGUMPFXMSJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24NO/c1-5-7-11-8-10(6-2)12(3,4)9-13-11/h10-11H,5-9H2,1-4H3/q+1.
What are the key properties of 4-ethyl-3,3-dimethyl-6-propyl-1,3-oxazinan-3-ium?
4-ethyl-3,3-dimethyl-6-propyl-1,3-oxazinan-3-ium has a molecular weight of 186.32 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3,3-dimethyl-6-propyl-1,3-oxazinan-3-ium is sourced from PubChem (CID 21354404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).