N-(1-acetyl-2,2,6,6-tetramethyl-1-propylpiperidin-1-ium-4-yl)methanimine oxide

C15H29N2O2+ — CID 23174118

IUPACN-(1-acetyl-2,2,6,6-tetramethyl-1-propylpiperidin-1-ium-4-yl)methanimine oxide
SMILESC=[N+]([O-])C1CC(C)(C)[N+](CCC)(C(C)=O)C(C)(C)C1
InChIInChI=1S/C15H29N2O2/c1-8-9-17(12(2)18)14(3,4)10-13(16(7)19)11-15(17,5)6/h13H,7-11H2,1-6H3/q+1
InChIKeyMIDDTAWIQDWOJE-UHFFFAOYSA-N
MW269.41 g/mol
LogP2.69
Rot. Bonds3

About N-(1-acetyl-2,2,6,6-tetramethyl-1-propylpiperidin-1-ium-4-yl)methanimine oxide

N-(1-acetyl-2,2,6,6-tetramethyl-1-propylpiperidin-1-ium-4-yl)methanimine oxide (PubChem CID 23174118) has the molecular formula C15H29N2O2+ and a molecular weight of 269.41 g/mol. Its IUPAC name is N-(1-acetyl-2,2,6,6-tetramethyl-1-propylpiperidin-1-ium-4-yl)methanimine oxide.

Molecular Properties

Compound NameN-(1-acetyl-2,2,6,6-tetramethyl-1-propylpiperidin-1-ium-4-yl)methanimine oxide
PubChem CID23174118
Molecular FormulaC15H29N2O2+
Molecular Weight269.41 g/mol
Exact Mass269.22
IUPAC NameN-(1-acetyl-2,2,6,6-tetramethyl-1-propylpiperidin-1-ium-4-yl)methanimine oxide
SMILESC=[N+]([O-])C1CC(C)(C)[N+](CCC)(C(C)=O)C(C)(C)C1
InChIInChI=1S/C15H29N2O2/c1-8-9-17(12(2)18)14(3,4)10-13(16(7)19)11-15(17,5)6/h13H,7-11H2,1-6H3/q+1
InChIKeyMIDDTAWIQDWOJE-UHFFFAOYSA-N
XLogP2.69
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-acetyl-2,2,6,6-tetramethyl-1-propylpiperidin-1-ium-4-yl)methanimine oxide?
The IUPAC name of N-(1-acetyl-2,2,6,6-tetramethyl-1-propylpiperidin-1-ium-4-yl)methanimine oxide (CID 23174118) is N-(1-acetyl-2,2,6,6-tetramethyl-1-propylpiperidin-1-ium-4-yl)methanimine oxide.
What is the SMILES notation for N-(1-acetyl-2,2,6,6-tetramethyl-1-propylpiperidin-1-ium-4-yl)methanimine oxide?
The canonical SMILES for N-(1-acetyl-2,2,6,6-tetramethyl-1-propylpiperidin-1-ium-4-yl)methanimine oxide is C=[N+]([O-])C1CC(C)(C)[N+](CCC)(C(C)=O)C(C)(C)C1.
What is the InChIKey of N-(1-acetyl-2,2,6,6-tetramethyl-1-propylpiperidin-1-ium-4-yl)methanimine oxide?
The InChIKey is MIDDTAWIQDWOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N2O2/c1-8-9-17(12(2)18)14(3,4)10-13(16(7)19)11-15(17,5)6/h13H,7-11H2,1-6H3/q+1.
What are the key properties of N-(1-acetyl-2,2,6,6-tetramethyl-1-propylpiperidin-1-ium-4-yl)methanimine oxide?
N-(1-acetyl-2,2,6,6-tetramethyl-1-propylpiperidin-1-ium-4-yl)methanimine oxide has a molecular weight of 269.41 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-acetyl-2,2,6,6-tetramethyl-1-propylpiperidin-1-ium-4-yl)methanimine oxide is sourced from PubChem (CID 23174118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).