diethyl-methyl-[2-oxo-2-[[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methoxy]ethyl]azanium

C17H32NO2+ — CID 11889053

About diethyl-methyl-[2-oxo-2-[[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methoxy]ethyl]azanium

diethyl-methyl-[2-oxo-2-[[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methoxy]ethyl]azanium (PubChem CID 11889053) has the molecular formula C17H32NO2+ and a molecular weight of 282.45 g/mol. Its IUPAC name is diethyl-methyl-[2-oxo-2-[[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methoxy]ethyl]azanium.

Molecular Properties

• Compound Name: diethyl-methyl-[2-oxo-2-[[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methoxy]ethyl]azanium
• PubChem CID: 11889053
• Molecular Formula: C17H32NO2+
• Molecular Weight: 282.45 g/mol
• Exact Mass: 282.24
• IUPAC Name: diethyl-methyl-[2-oxo-2-[[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methoxy]ethyl]azanium
• SMILES: CC[N+](C)(CC)CC(=O)OC[C@@H]1[C@H](C)CC(C)=C[C@@H]1C
• InChI: InChI=1S/C17H32NO2/c1-7-18(6,8-2)11-17(19)20-12-16-14(4)9-13(3)10-15(16)5/h9,14-16H,7-8,10-12H2,1-6H3/q+1/t14-,15+,16-/m0/s1
• InChIKey: XPZFSIWXSZKPNH-XHSDSOJGSA-N
• XLogP: 3.25
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	282.45
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl-methyl-[2-oxo-2-[[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methoxy]ethyl]azanium?

The IUPAC name of diethyl-methyl-[2-oxo-2-[[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methoxy]ethyl]azanium (CID 11889053) is diethyl-methyl-[2-oxo-2-[[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methoxy]ethyl]azanium.

What is the SMILES notation for diethyl-methyl-[2-oxo-2-[[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methoxy]ethyl]azanium?

The canonical SMILES for diethyl-methyl-[2-oxo-2-[[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methoxy]ethyl]azanium is CC[N+](C)(CC)CC(=O)OC[C@@H]1[C@H](C)CC(C)=C[C@@H]1C.

What is the InChIKey of diethyl-methyl-[2-oxo-2-[[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methoxy]ethyl]azanium?

The InChIKey is XPZFSIWXSZKPNH-XHSDSOJGSA-N. The full InChI is InChI=1S/C17H32NO2/c1-7-18(6,8-2)11-17(19)20-12-16-14(4)9-13(3)10-15(16)5/h9,14-16H,7-8,10-12H2,1-6H3/q+1/t14-,15+,16-/m0/s1.

What are the key properties of diethyl-methyl-[2-oxo-2-[[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methoxy]ethyl]azanium?

diethyl-methyl-[2-oxo-2-[[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methoxy]ethyl]azanium has a molecular weight of 282.45 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl-methyl-[2-oxo-2-[[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methoxy]ethyl]azanium is sourced from PubChem (CID 11889053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).