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

C20H44N2O2 — CID 118977548

IUPAC1-ethyl-1-[6-(1-ethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium dihydroxide
SMILESCC[N+]1(CCCCCC[N+]2(CC)CCCCC2)CCCCC1.[OH-].[OH-]
InChIInChI=1S/C20H42N2.2H2O/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;2*1H2/q+2;;/p-2
InChIKeyBABYIYIQIVTLGB-UHFFFAOYSA-L
MW344.58 g/mol
LogP4.23
Rot. Bonds9

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

1-ethyl-1-[6-(1-ethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium dihydroxide (PubChem CID 118977548) has the molecular formula C20H44N2O2 and a molecular weight of 344.58 g/mol. Its IUPAC name is 1-ethyl-1-[6-(1-ethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium dihydroxide.

Molecular Properties

Compound Name1-ethyl-1-[6-(1-ethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium dihydroxide
PubChem CID118977548
Molecular FormulaC20H44N2O2
Molecular Weight344.58 g/mol
Exact Mass344.34
IUPAC Name1-ethyl-1-[6-(1-ethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium dihydroxide
SMILESCC[N+]1(CCCCCC[N+]2(CC)CCCCC2)CCCCC1.[OH-].[OH-]
InChIInChI=1S/C20H42N2.2H2O/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;2*1H2/q+2;;/p-2
InChIKeyBABYIYIQIVTLGB-UHFFFAOYSA-L
XLogP4.23
TPSA60.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.58
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 dihydroxide?
The IUPAC name of 1-ethyl-1-[6-(1-ethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium dihydroxide (CID 118977548) is 1-ethyl-1-[6-(1-ethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium dihydroxide.
What is the SMILES notation for 1-ethyl-1-[6-(1-ethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium dihydroxide?
The canonical SMILES for 1-ethyl-1-[6-(1-ethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium dihydroxide is CC[N+]1(CCCCCC[N+]2(CC)CCCCC2)CCCCC1.[OH-].[OH-].
What is the InChIKey of 1-ethyl-1-[6-(1-ethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium dihydroxide?
The InChIKey is BABYIYIQIVTLGB-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H42N2.2H2O/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;2*1H2/q+2;;/p-2.
What are the key properties of 1-ethyl-1-[6-(1-ethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium dihydroxide?
1-ethyl-1-[6-(1-ethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium dihydroxide has a molecular weight of 344.58 g/mol, XLogP of 4.23, 9 rotatable bonds, 0 hydrogen bond donors, and 2 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 dihydroxide is sourced from PubChem (CID 118977548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).