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

C18H38Br2N2O — CID 3048562

IUPAC1-ethyl-1-[2-[2-(1-ethylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium dibromide
SMILESCC[N+]1(CCOCC[N+]2(CC)CCCCC2)CCCCC1.[Br-].[Br-]
InChIInChI=1S/C18H38N2O.2BrH/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;2*1H/q+2;;/p-2
InChIKeyFENPQSUAZFQQSO-UHFFFAOYSA-L
MW458.32 g/mol
LogP-2.95
Rot. Bonds8

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

1-ethyl-1-[2-[2-(1-ethylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium dibromide (PubChem CID 3048562) has the molecular formula C18H38Br2N2O and a molecular weight of 458.32 g/mol. Its IUPAC name is 1-ethyl-1-[2-[2-(1-ethylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium dibromide.

Molecular Properties

Compound Name1-ethyl-1-[2-[2-(1-ethylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium dibromide
PubChem CID3048562
Molecular FormulaC18H38Br2N2O
Molecular Weight458.32 g/mol
Exact Mass456.14
IUPAC Name1-ethyl-1-[2-[2-(1-ethylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium dibromide
SMILESCC[N+]1(CCOCC[N+]2(CC)CCCCC2)CCCCC1.[Br-].[Br-]
InChIInChI=1S/C18H38N2O.2BrH/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;2*1H/q+2;;/p-2
InChIKeyFENPQSUAZFQQSO-UHFFFAOYSA-L
XLogP-2.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.32
LogP ≤ 5-2.95
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 dibromide?
The IUPAC name of 1-ethyl-1-[2-[2-(1-ethylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium dibromide (CID 3048562) is 1-ethyl-1-[2-[2-(1-ethylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium dibromide.
What is the SMILES notation for 1-ethyl-1-[2-[2-(1-ethylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium dibromide?
The canonical SMILES for 1-ethyl-1-[2-[2-(1-ethylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium dibromide is CC[N+]1(CCOCC[N+]2(CC)CCCCC2)CCCCC1.[Br-].[Br-].
What is the InChIKey of 1-ethyl-1-[2-[2-(1-ethylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium dibromide?
The InChIKey is FENPQSUAZFQQSO-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H38N2O.2BrH/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;2*1H/q+2;;/p-2.
What are the key properties of 1-ethyl-1-[2-[2-(1-ethylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium dibromide?
1-ethyl-1-[2-[2-(1-ethylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium dibromide has a molecular weight of 458.32 g/mol, XLogP of -2.95, 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 dibromide is sourced from PubChem (CID 3048562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).