1-ethyl-1-[6-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)hexyl]-3,4-dimethylpyrrolidin-1-ium

C22H46N2+2 — CID 90242025

IUPAC1-ethyl-1-[6-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)hexyl]-3,4-dimethylpyrrolidin-1-ium
SMILESCC[N+]1(CCCCCC[N+]2(CC)CC(C)C(C)C2)CC(C)C(C)C1
InChIInChI=1S/C22H46N2/c1-7-23(15-19(3)20(4)16-23)13-11-9-10-12-14-24(8-2)17-21(5)22(6)18-24/h19-22H,7-18H2,1-6H3/q+2
InChIKeyAAONOOFHVZOPJX-UHFFFAOYSA-N
MW338.62 g/mol
LogP4.79
Rot. Bonds9

About 1-ethyl-1-[6-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)hexyl]-3,4-dimethylpyrrolidin-1-ium

1-ethyl-1-[6-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)hexyl]-3,4-dimethylpyrrolidin-1-ium (PubChem CID 90242025) has the molecular formula C22H46N2+2 and a molecular weight of 338.62 g/mol. Its IUPAC name is 1-ethyl-1-[6-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)hexyl]-3,4-dimethylpyrrolidin-1-ium.

Molecular Properties

Compound Name1-ethyl-1-[6-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)hexyl]-3,4-dimethylpyrrolidin-1-ium
PubChem CID90242025
Molecular FormulaC22H46N2+2
Molecular Weight338.62 g/mol
Exact Mass338.37
IUPAC Name1-ethyl-1-[6-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)hexyl]-3,4-dimethylpyrrolidin-1-ium
SMILESCC[N+]1(CCCCCC[N+]2(CC)CC(C)C(C)C2)CC(C)C(C)C1
InChIInChI=1S/C22H46N2/c1-7-23(15-19(3)20(4)16-23)13-11-9-10-12-14-24(8-2)17-21(5)22(6)18-24/h19-22H,7-18H2,1-6H3/q+2
InChIKeyAAONOOFHVZOPJX-UHFFFAOYSA-N
XLogP4.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.62
LogP ≤ 54.79
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-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)hexyl]-3,4-dimethylpyrrolidin-1-ium?
The IUPAC name of 1-ethyl-1-[6-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)hexyl]-3,4-dimethylpyrrolidin-1-ium (CID 90242025) is 1-ethyl-1-[6-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)hexyl]-3,4-dimethylpyrrolidin-1-ium.
What is the SMILES notation for 1-ethyl-1-[6-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)hexyl]-3,4-dimethylpyrrolidin-1-ium?
The canonical SMILES for 1-ethyl-1-[6-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)hexyl]-3,4-dimethylpyrrolidin-1-ium is CC[N+]1(CCCCCC[N+]2(CC)CC(C)C(C)C2)CC(C)C(C)C1.
What is the InChIKey of 1-ethyl-1-[6-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)hexyl]-3,4-dimethylpyrrolidin-1-ium?
The InChIKey is AAONOOFHVZOPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46N2/c1-7-23(15-19(3)20(4)16-23)13-11-9-10-12-14-24(8-2)17-21(5)22(6)18-24/h19-22H,7-18H2,1-6H3/q+2.
What are the key properties of 1-ethyl-1-[6-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)hexyl]-3,4-dimethylpyrrolidin-1-ium?
1-ethyl-1-[6-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)hexyl]-3,4-dimethylpyrrolidin-1-ium has a molecular weight of 338.62 g/mol, XLogP of 4.79, 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-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)hexyl]-3,4-dimethylpyrrolidin-1-ium is sourced from PubChem (CID 90242025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).