1-ethyl-1-[6-(1-ethylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium dibromide

C18H38Br2N2 — CID 3048206

IUPAC1-ethyl-1-[6-(1-ethylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium dibromide
SMILESCC[N+]1(CCCCCC[N+]2(CC)CCCC2)CCCC1.[Br-].[Br-]
InChIInChI=1S/C18H38N2.2BrH/c1-3-19(15-9-10-16-19)13-7-5-6-8-14-20(4-2)17-11-12-18-20;;/h3-18H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyZUCOHTQQOAJHNH-UHFFFAOYSA-L
MW442.32 g/mol
LogP-2.18
Rot. Bonds9

About 1-ethyl-1-[6-(1-ethylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium dibromide

1-ethyl-1-[6-(1-ethylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium dibromide (PubChem CID 3048206) has the molecular formula C18H38Br2N2 and a molecular weight of 442.32 g/mol. Its IUPAC name is 1-ethyl-1-[6-(1-ethylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium dibromide.

Molecular Properties

Compound Name1-ethyl-1-[6-(1-ethylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium dibromide
PubChem CID3048206
Molecular FormulaC18H38Br2N2
Molecular Weight442.32 g/mol
Exact Mass440.14
IUPAC Name1-ethyl-1-[6-(1-ethylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium dibromide
SMILESCC[N+]1(CCCCCC[N+]2(CC)CCCC2)CCCC1.[Br-].[Br-]
InChIInChI=1S/C18H38N2.2BrH/c1-3-19(15-9-10-16-19)13-7-5-6-8-14-20(4-2)17-11-12-18-20;;/h3-18H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyZUCOHTQQOAJHNH-UHFFFAOYSA-L
XLogP-2.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.32
LogP ≤ 5-2.18
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-ethylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium dibromide?
The IUPAC name of 1-ethyl-1-[6-(1-ethylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium dibromide (CID 3048206) is 1-ethyl-1-[6-(1-ethylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium dibromide.
What is the SMILES notation for 1-ethyl-1-[6-(1-ethylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium dibromide?
The canonical SMILES for 1-ethyl-1-[6-(1-ethylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium dibromide is CC[N+]1(CCCCCC[N+]2(CC)CCCC2)CCCC1.[Br-].[Br-].
What is the InChIKey of 1-ethyl-1-[6-(1-ethylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium dibromide?
The InChIKey is ZUCOHTQQOAJHNH-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H38N2.2BrH/c1-3-19(15-9-10-16-19)13-7-5-6-8-14-20(4-2)17-11-12-18-20;;/h3-18H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 1-ethyl-1-[6-(1-ethylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium dibromide?
1-ethyl-1-[6-(1-ethylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium dibromide has a molecular weight of 442.32 g/mol, XLogP of -2.18, 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-ethylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium dibromide is sourced from PubChem (CID 3048206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).