1-[2-(4,5-dimethylhexan-2-yloxy)ethyl]-1-methylpiperidin-1-ium

C16H34NO+ — CID 58070575

IUPAC1-[2-(4,5-dimethylhexan-2-yloxy)ethyl]-1-methylpiperidin-1-ium
SMILESCC(CC(C)C(C)C)OCC[N+]1(C)CCCCC1
InChIInChI=1S/C16H34NO/c1-14(2)15(3)13-16(4)18-12-11-17(5)9-7-6-8-10-17/h14-16H,6-13H2,1-5H3/q+1
InChIKeyKGHTUDSOMLLNOQ-UHFFFAOYSA-N
MW256.45 g/mol
LogP3.70
Rot. Bonds7

About 1-[2-(4,5-dimethylhexan-2-yloxy)ethyl]-1-methylpiperidin-1-ium

1-[2-(4,5-dimethylhexan-2-yloxy)ethyl]-1-methylpiperidin-1-ium (PubChem CID 58070575) has the molecular formula C16H34NO+ and a molecular weight of 256.45 g/mol. Its IUPAC name is 1-[2-(4,5-dimethylhexan-2-yloxy)ethyl]-1-methylpiperidin-1-ium.

Molecular Properties

Compound Name1-[2-(4,5-dimethylhexan-2-yloxy)ethyl]-1-methylpiperidin-1-ium
PubChem CID58070575
Molecular FormulaC16H34NO+
Molecular Weight256.45 g/mol
Exact Mass256.26
IUPAC Name1-[2-(4,5-dimethylhexan-2-yloxy)ethyl]-1-methylpiperidin-1-ium
SMILESCC(CC(C)C(C)C)OCC[N+]1(C)CCCCC1
InChIInChI=1S/C16H34NO/c1-14(2)15(3)13-16(4)18-12-11-17(5)9-7-6-8-10-17/h14-16H,6-13H2,1-5H3/q+1
InChIKeyKGHTUDSOMLLNOQ-UHFFFAOYSA-N
XLogP3.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.45
LogP ≤ 53.70
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-[2-(4,5-dimethylhexan-2-yloxy)ethyl]-1-methylpiperidin-1-ium?
The IUPAC name of 1-[2-(4,5-dimethylhexan-2-yloxy)ethyl]-1-methylpiperidin-1-ium (CID 58070575) is 1-[2-(4,5-dimethylhexan-2-yloxy)ethyl]-1-methylpiperidin-1-ium.
What is the SMILES notation for 1-[2-(4,5-dimethylhexan-2-yloxy)ethyl]-1-methylpiperidin-1-ium?
The canonical SMILES for 1-[2-(4,5-dimethylhexan-2-yloxy)ethyl]-1-methylpiperidin-1-ium is CC(CC(C)C(C)C)OCC[N+]1(C)CCCCC1.
What is the InChIKey of 1-[2-(4,5-dimethylhexan-2-yloxy)ethyl]-1-methylpiperidin-1-ium?
The InChIKey is KGHTUDSOMLLNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34NO/c1-14(2)15(3)13-16(4)18-12-11-17(5)9-7-6-8-10-17/h14-16H,6-13H2,1-5H3/q+1.
What are the key properties of 1-[2-(4,5-dimethylhexan-2-yloxy)ethyl]-1-methylpiperidin-1-ium?
1-[2-(4,5-dimethylhexan-2-yloxy)ethyl]-1-methylpiperidin-1-ium has a molecular weight of 256.45 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4,5-dimethylhexan-2-yloxy)ethyl]-1-methylpiperidin-1-ium is sourced from PubChem (CID 58070575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).