1,1-dimethyl-2-(oxiren-2-yl)piperidin-1-ium

C9H16NO+ — CID 89333104

IUPAC1,1-dimethyl-2-(oxiren-2-yl)piperidin-1-ium
SMILESC[N+]1(C)CCCCC1C1=CO1
InChIInChI=1S/C9H16NO/c1-10(2)6-4-3-5-8(10)9-7-11-9/h7-8H,3-6H2,1-2H3/q+1
InChIKeyKLLTUDPBMNQTNM-UHFFFAOYSA-N
MW154.23 g/mol
LogP1.49
Rot. Bonds1

About 1,1-dimethyl-2-(oxiren-2-yl)piperidin-1-ium

1,1-dimethyl-2-(oxiren-2-yl)piperidin-1-ium (PubChem CID 89333104) has the molecular formula C9H16NO+ and a molecular weight of 154.23 g/mol. Its IUPAC name is 1,1-dimethyl-2-(oxiren-2-yl)piperidin-1-ium.

Molecular Properties

Compound Name1,1-dimethyl-2-(oxiren-2-yl)piperidin-1-ium
PubChem CID89333104
Molecular FormulaC9H16NO+
Molecular Weight154.23 g/mol
Exact Mass154.12
IUPAC Name1,1-dimethyl-2-(oxiren-2-yl)piperidin-1-ium
SMILESC[N+]1(C)CCCCC1C1=CO1
InChIInChI=1S/C9H16NO/c1-10(2)6-4-3-5-8(10)9-7-11-9/h7-8H,3-6H2,1-2H3/q+1
InChIKeyKLLTUDPBMNQTNM-UHFFFAOYSA-N
XLogP1.49
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.23
LogP ≤ 51.49
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 1,1-dimethyl-2-(oxiren-2-yl)piperidin-1-ium?
The IUPAC name of 1,1-dimethyl-2-(oxiren-2-yl)piperidin-1-ium (CID 89333104) is 1,1-dimethyl-2-(oxiren-2-yl)piperidin-1-ium.
What is the SMILES notation for 1,1-dimethyl-2-(oxiren-2-yl)piperidin-1-ium?
The canonical SMILES for 1,1-dimethyl-2-(oxiren-2-yl)piperidin-1-ium is C[N+]1(C)CCCCC1C1=CO1.
What is the InChIKey of 1,1-dimethyl-2-(oxiren-2-yl)piperidin-1-ium?
The InChIKey is KLLTUDPBMNQTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16NO/c1-10(2)6-4-3-5-8(10)9-7-11-9/h7-8H,3-6H2,1-2H3/q+1.
What are the key properties of 1,1-dimethyl-2-(oxiren-2-yl)piperidin-1-ium?
1,1-dimethyl-2-(oxiren-2-yl)piperidin-1-ium has a molecular weight of 154.23 g/mol, XLogP of 1.49, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-2-(oxiren-2-yl)piperidin-1-ium is sourced from PubChem (CID 89333104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).