diethyl-ethyl-[6-(1,3,4-trimethylpyrrolidin-1-ium-1-yl)hexyl]azanium

C19H41N2+ — CID 167390065

IUPACdiethyl-ethyl-[6-(1,3,4-trimethylpyrrolidin-1-ium-1-yl)hexyl]azanium
SMILESC[CH-][N+](CC)(CC)CCCCCC[N+]1(C)CC(C)C(C)C1
InChIInChI=1S/C19H41N2/c1-7-21(8-2,9-3)15-13-11-10-12-14-20(6)16-18(4)19(5)17-20/h7,18-19H,8-17H2,1-6H3/q+1
InChIKeyMIAGCUMEFOQGPB-UHFFFAOYSA-N
MW297.55 g/mol
LogP4.32
Rot. Bonds10

About diethyl-ethyl-[6-(1,3,4-trimethylpyrrolidin-1-ium-1-yl)hexyl]azanium

diethyl-ethyl-[6-(1,3,4-trimethylpyrrolidin-1-ium-1-yl)hexyl]azanium (PubChem CID 167390065) has the molecular formula C19H41N2+ and a molecular weight of 297.55 g/mol. Its IUPAC name is diethyl-ethyl-[6-(1,3,4-trimethylpyrrolidin-1-ium-1-yl)hexyl]azanium.

Molecular Properties

Compound Namediethyl-ethyl-[6-(1,3,4-trimethylpyrrolidin-1-ium-1-yl)hexyl]azanium
PubChem CID167390065
Molecular FormulaC19H41N2+
Molecular Weight297.55 g/mol
Exact Mass297.33
IUPAC Namediethyl-ethyl-[6-(1,3,4-trimethylpyrrolidin-1-ium-1-yl)hexyl]azanium
SMILESC[CH-][N+](CC)(CC)CCCCCC[N+]1(C)CC(C)C(C)C1
InChIInChI=1S/C19H41N2/c1-7-21(8-2,9-3)15-13-11-10-12-14-20(6)16-18(4)19(5)17-20/h7,18-19H,8-17H2,1-6H3/q+1
InChIKeyMIAGCUMEFOQGPB-UHFFFAOYSA-N
XLogP4.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.55
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl-ethyl-[6-(1,3,4-trimethylpyrrolidin-1-ium-1-yl)hexyl]azanium?
The IUPAC name of diethyl-ethyl-[6-(1,3,4-trimethylpyrrolidin-1-ium-1-yl)hexyl]azanium (CID 167390065) is diethyl-ethyl-[6-(1,3,4-trimethylpyrrolidin-1-ium-1-yl)hexyl]azanium.
What is the SMILES notation for diethyl-ethyl-[6-(1,3,4-trimethylpyrrolidin-1-ium-1-yl)hexyl]azanium?
The canonical SMILES for diethyl-ethyl-[6-(1,3,4-trimethylpyrrolidin-1-ium-1-yl)hexyl]azanium is C[CH-][N+](CC)(CC)CCCCCC[N+]1(C)CC(C)C(C)C1.
What is the InChIKey of diethyl-ethyl-[6-(1,3,4-trimethylpyrrolidin-1-ium-1-yl)hexyl]azanium?
The InChIKey is MIAGCUMEFOQGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H41N2/c1-7-21(8-2,9-3)15-13-11-10-12-14-20(6)16-18(4)19(5)17-20/h7,18-19H,8-17H2,1-6H3/q+1.
What are the key properties of diethyl-ethyl-[6-(1,3,4-trimethylpyrrolidin-1-ium-1-yl)hexyl]azanium?
diethyl-ethyl-[6-(1,3,4-trimethylpyrrolidin-1-ium-1-yl)hexyl]azanium has a molecular weight of 297.55 g/mol, XLogP of 4.32, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-ethyl-[6-(1,3,4-trimethylpyrrolidin-1-ium-1-yl)hexyl]azanium is sourced from PubChem (CID 167390065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).