1-ethyl-1-(2-methoxyphenyl)piperidin-1-ium

C14H22NO+ — CID 66669596

IUPAC1-ethyl-1-(2-methoxyphenyl)piperidin-1-ium
SMILESCC[N+]1(c2ccccc2OC)CCCCC1
InChIInChI=1S/C14H22NO/c1-3-15(11-7-4-8-12-15)13-9-5-6-10-14(13)16-2/h5-6,9-10H,3-4,7-8,11-12H2,1-2H3/q+1
InChIKeyVPZNJEJUHGGLIN-UHFFFAOYSA-N
MW220.34 g/mol
LogP3.21
Rot. Bonds3

About 1-ethyl-1-(2-methoxyphenyl)piperidin-1-ium

1-ethyl-1-(2-methoxyphenyl)piperidin-1-ium (PubChem CID 66669596) has the molecular formula C14H22NO+ and a molecular weight of 220.34 g/mol. Its IUPAC name is 1-ethyl-1-(2-methoxyphenyl)piperidin-1-ium.

Molecular Properties

Compound Name1-ethyl-1-(2-methoxyphenyl)piperidin-1-ium
PubChem CID66669596
Molecular FormulaC14H22NO+
Molecular Weight220.34 g/mol
Exact Mass220.17
IUPAC Name1-ethyl-1-(2-methoxyphenyl)piperidin-1-ium
SMILESCC[N+]1(c2ccccc2OC)CCCCC1
InChIInChI=1S/C14H22NO/c1-3-15(11-7-4-8-12-15)13-9-5-6-10-14(13)16-2/h5-6,9-10H,3-4,7-8,11-12H2,1-2H3/q+1
InChIKeyVPZNJEJUHGGLIN-UHFFFAOYSA-N
XLogP3.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 53.21
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-ethyl-1-(2-methoxyphenyl)piperidin-1-ium?
The IUPAC name of 1-ethyl-1-(2-methoxyphenyl)piperidin-1-ium (CID 66669596) is 1-ethyl-1-(2-methoxyphenyl)piperidin-1-ium.
What is the SMILES notation for 1-ethyl-1-(2-methoxyphenyl)piperidin-1-ium?
The canonical SMILES for 1-ethyl-1-(2-methoxyphenyl)piperidin-1-ium is CC[N+]1(c2ccccc2OC)CCCCC1.
What is the InChIKey of 1-ethyl-1-(2-methoxyphenyl)piperidin-1-ium?
The InChIKey is VPZNJEJUHGGLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22NO/c1-3-15(11-7-4-8-12-15)13-9-5-6-10-14(13)16-2/h5-6,9-10H,3-4,7-8,11-12H2,1-2H3/q+1.
What are the key properties of 1-ethyl-1-(2-methoxyphenyl)piperidin-1-ium?
1-ethyl-1-(2-methoxyphenyl)piperidin-1-ium has a molecular weight of 220.34 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-(2-methoxyphenyl)piperidin-1-ium is sourced from PubChem (CID 66669596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).