1-ethyl-1-[2-[2-(1-ethylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium

C18H38N2O+2 — CID 3048563

IUPAC1-ethyl-1-[2-[2-(1-ethylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium
SMILESCC[N+]1(CCOCC[N+]2(CC)CCCCC2)CCCCC1
InChIInChI=1S/C18H38N2O/c1-3-19(11-7-5-8-12-19)15-17-21-18-16-20(4-2)13-9-6-10-14-20/h3-18H2,1-2H3/q+2
InChIKeyJLDIGAFBAUKYGP-UHFFFAOYSA-N
MW298.51 g/mol
LogP3.04
Rot. Bonds8

About 1-ethyl-1-[2-[2-(1-ethylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium

1-ethyl-1-[2-[2-(1-ethylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium (PubChem CID 3048563) has the molecular formula C18H38N2O+2 and a molecular weight of 298.51 g/mol. Its IUPAC name is 1-ethyl-1-[2-[2-(1-ethylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium.

Molecular Properties

Compound Name1-ethyl-1-[2-[2-(1-ethylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium
PubChem CID3048563
Molecular FormulaC18H38N2O+2
Molecular Weight298.51 g/mol
Exact Mass298.30
IUPAC Name1-ethyl-1-[2-[2-(1-ethylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium
SMILESCC[N+]1(CCOCC[N+]2(CC)CCCCC2)CCCCC1
InChIInChI=1S/C18H38N2O/c1-3-19(11-7-5-8-12-19)15-17-21-18-16-20(4-2)13-9-6-10-14-20/h3-18H2,1-2H3/q+2
InChIKeyJLDIGAFBAUKYGP-UHFFFAOYSA-N
XLogP3.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.51
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-(1-ethylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium?
The IUPAC name of 1-ethyl-1-[2-[2-(1-ethylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium (CID 3048563) is 1-ethyl-1-[2-[2-(1-ethylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium.
What is the SMILES notation for 1-ethyl-1-[2-[2-(1-ethylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium?
The canonical SMILES for 1-ethyl-1-[2-[2-(1-ethylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium is CC[N+]1(CCOCC[N+]2(CC)CCCCC2)CCCCC1.
What is the InChIKey of 1-ethyl-1-[2-[2-(1-ethylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium?
The InChIKey is JLDIGAFBAUKYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N2O/c1-3-19(11-7-5-8-12-19)15-17-21-18-16-20(4-2)13-9-6-10-14-20/h3-18H2,1-2H3/q+2.
What are the key properties of 1-ethyl-1-[2-[2-(1-ethylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium?
1-ethyl-1-[2-[2-(1-ethylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium has a molecular weight of 298.51 g/mol, XLogP of 3.04, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-[2-[2-(1-ethylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium is sourced from PubChem (CID 3048563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).