2-(1-ethylpiperidin-1-ium-1-yl)-N-[2-(1-ethylpiperidin-1-ium-1-yl)ethyl]-N-methylethanamine dibromide

C19H41Br2N3 — CID 3048017

IUPAC2-(1-ethylpiperidin-1-ium-1-yl)-N-[2-(1-ethylpiperidin-1-ium-1-yl)ethyl]-N-methylethanamine dibromide
SMILESCC[N+]1(CCN(C)CC[N+]2(CC)CCCCC2)CCCCC1.[Br-].[Br-]
InChIInChI=1S/C19H41N3.2BrH/c1-4-21(14-8-6-9-15-21)18-12-20(3)13-19-22(5-2)16-10-7-11-17-22;;/h4-19H2,1-3H3;2*1H/q+2;;/p-2
InChIKeyFNAOGOHIXRQOHI-UHFFFAOYSA-L
MW471.37 g/mol
LogP-3.03
Rot. Bonds8

About 2-(1-ethylpiperidin-1-ium-1-yl)-N-[2-(1-ethylpiperidin-1-ium-1-yl)ethyl]-N-methylethanamine dibromide

2-(1-ethylpiperidin-1-ium-1-yl)-N-[2-(1-ethylpiperidin-1-ium-1-yl)ethyl]-N-methylethanamine dibromide (PubChem CID 3048017) has the molecular formula C19H41Br2N3 and a molecular weight of 471.37 g/mol. Its IUPAC name is 2-(1-ethylpiperidin-1-ium-1-yl)-N-[2-(1-ethylpiperidin-1-ium-1-yl)ethyl]-N-methylethanamine dibromide.

Molecular Properties

Compound Name2-(1-ethylpiperidin-1-ium-1-yl)-N-[2-(1-ethylpiperidin-1-ium-1-yl)ethyl]-N-methylethanamine dibromide
PubChem CID3048017
Molecular FormulaC19H41Br2N3
Molecular Weight471.37 g/mol
Exact Mass469.17
IUPAC Name2-(1-ethylpiperidin-1-ium-1-yl)-N-[2-(1-ethylpiperidin-1-ium-1-yl)ethyl]-N-methylethanamine dibromide
SMILESCC[N+]1(CCN(C)CC[N+]2(CC)CCCCC2)CCCCC1.[Br-].[Br-]
InChIInChI=1S/C19H41N3.2BrH/c1-4-21(14-8-6-9-15-21)18-12-20(3)13-19-22(5-2)16-10-7-11-17-22;;/h4-19H2,1-3H3;2*1H/q+2;;/p-2
InChIKeyFNAOGOHIXRQOHI-UHFFFAOYSA-L
XLogP-3.03
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.37
LogP ≤ 5-3.03
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 2-(1-ethylpiperidin-1-ium-1-yl)-N-[2-(1-ethylpiperidin-1-ium-1-yl)ethyl]-N-methylethanamine dibromide?
The IUPAC name of 2-(1-ethylpiperidin-1-ium-1-yl)-N-[2-(1-ethylpiperidin-1-ium-1-yl)ethyl]-N-methylethanamine dibromide (CID 3048017) is 2-(1-ethylpiperidin-1-ium-1-yl)-N-[2-(1-ethylpiperidin-1-ium-1-yl)ethyl]-N-methylethanamine dibromide.
What is the SMILES notation for 2-(1-ethylpiperidin-1-ium-1-yl)-N-[2-(1-ethylpiperidin-1-ium-1-yl)ethyl]-N-methylethanamine dibromide?
The canonical SMILES for 2-(1-ethylpiperidin-1-ium-1-yl)-N-[2-(1-ethylpiperidin-1-ium-1-yl)ethyl]-N-methylethanamine dibromide is CC[N+]1(CCN(C)CC[N+]2(CC)CCCCC2)CCCCC1.[Br-].[Br-].
What is the InChIKey of 2-(1-ethylpiperidin-1-ium-1-yl)-N-[2-(1-ethylpiperidin-1-ium-1-yl)ethyl]-N-methylethanamine dibromide?
The InChIKey is FNAOGOHIXRQOHI-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H41N3.2BrH/c1-4-21(14-8-6-9-15-21)18-12-20(3)13-19-22(5-2)16-10-7-11-17-22;;/h4-19H2,1-3H3;2*1H/q+2;;/p-2.
What are the key properties of 2-(1-ethylpiperidin-1-ium-1-yl)-N-[2-(1-ethylpiperidin-1-ium-1-yl)ethyl]-N-methylethanamine dibromide?
2-(1-ethylpiperidin-1-ium-1-yl)-N-[2-(1-ethylpiperidin-1-ium-1-yl)ethyl]-N-methylethanamine dibromide has a molecular weight of 471.37 g/mol, XLogP of -3.03, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylpiperidin-1-ium-1-yl)-N-[2-(1-ethylpiperidin-1-ium-1-yl)ethyl]-N-methylethanamine dibromide is sourced from PubChem (CID 3048017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).