1-ethyl-1-[6-(1-ethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium

C20H42N2+2 — CID 3048298

IUPAC1-ethyl-1-[6-(1-ethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium
SMILESCC[N+]1(CCCCCC[N+]2(CC)CCCCC2)CCCCC1
InChIInChI=1S/C20H42N2/c1-3-21(17-11-7-12-18-21)15-9-5-6-10-16-22(4-2)19-13-8-14-20-22/h3-20H2,1-2H3/q+2
InChIKeyNUUKKJWGGVFESS-UHFFFAOYSA-N
MW310.57 g/mol
LogP4.59
Rot. Bonds9

About 1-ethyl-1-[6-(1-ethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium

1-ethyl-1-[6-(1-ethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium (PubChem CID 3048298) has the molecular formula C20H42N2+2 and a molecular weight of 310.57 g/mol. Its IUPAC name is 1-ethyl-1-[6-(1-ethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium.

Molecular Properties

Compound Name1-ethyl-1-[6-(1-ethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium
PubChem CID3048298
Molecular FormulaC20H42N2+2
Molecular Weight310.57 g/mol
Exact Mass310.33
IUPAC Name1-ethyl-1-[6-(1-ethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium
SMILESCC[N+]1(CCCCCC[N+]2(CC)CCCCC2)CCCCC1
InChIInChI=1S/C20H42N2/c1-3-21(17-11-7-12-18-21)15-9-5-6-10-16-22(4-2)19-13-8-14-20-22/h3-20H2,1-2H3/q+2
InChIKeyNUUKKJWGGVFESS-UHFFFAOYSA-N
XLogP4.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.57
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-[6-(1-ethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium?
The IUPAC name of 1-ethyl-1-[6-(1-ethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium (CID 3048298) is 1-ethyl-1-[6-(1-ethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium.
What is the SMILES notation for 1-ethyl-1-[6-(1-ethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium?
The canonical SMILES for 1-ethyl-1-[6-(1-ethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium is CC[N+]1(CCCCCC[N+]2(CC)CCCCC2)CCCCC1.
What is the InChIKey of 1-ethyl-1-[6-(1-ethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium?
The InChIKey is NUUKKJWGGVFESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42N2/c1-3-21(17-11-7-12-18-21)15-9-5-6-10-16-22(4-2)19-13-8-14-20-22/h3-20H2,1-2H3/q+2.
What are the key properties of 1-ethyl-1-[6-(1-ethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium?
1-ethyl-1-[6-(1-ethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium has a molecular weight of 310.57 g/mol, XLogP of 4.59, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-[6-(1-ethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium is sourced from PubChem (CID 3048298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).