1,3,4-triethyl-1-[3-(1,3,4-triethylpyrrolidin-1-ium-1-yl)propyl]pyrrolidin-1-ium dihydroxide

C23H50N2O2 — CID 90242283

IUPAC1,3,4-triethyl-1-[3-(1,3,4-triethylpyrrolidin-1-ium-1-yl)propyl]pyrrolidin-1-ium dihydroxide
SMILESCCC1C[N+](CC)(CCC[N+]2(CC)CC(CC)C(CC)C2)CC1CC.[OH-].[OH-]
InChIInChI=1S/C23H48N2.2H2O/c1-7-20-16-24(11-5,17-21(20)8-2)14-13-15-25(12-6)18-22(9-3)23(10-4)19-25;;/h20-23H,7-19H2,1-6H3;2*1H2/q+2;;/p-2
InChIKeyAAFLMEFPVIEYTQ-UHFFFAOYSA-L
MW386.67 g/mol
LogP4.83
Rot. Bonds10

About 1,3,4-triethyl-1-[3-(1,3,4-triethylpyrrolidin-1-ium-1-yl)propyl]pyrrolidin-1-ium dihydroxide

1,3,4-triethyl-1-[3-(1,3,4-triethylpyrrolidin-1-ium-1-yl)propyl]pyrrolidin-1-ium dihydroxide (PubChem CID 90242283) has the molecular formula C23H50N2O2 and a molecular weight of 386.67 g/mol. Its IUPAC name is 1,3,4-triethyl-1-[3-(1,3,4-triethylpyrrolidin-1-ium-1-yl)propyl]pyrrolidin-1-ium dihydroxide.

Molecular Properties

Compound Name1,3,4-triethyl-1-[3-(1,3,4-triethylpyrrolidin-1-ium-1-yl)propyl]pyrrolidin-1-ium dihydroxide
PubChem CID90242283
Molecular FormulaC23H50N2O2
Molecular Weight386.67 g/mol
Exact Mass386.39
IUPAC Name1,3,4-triethyl-1-[3-(1,3,4-triethylpyrrolidin-1-ium-1-yl)propyl]pyrrolidin-1-ium dihydroxide
SMILESCCC1C[N+](CC)(CCC[N+]2(CC)CC(CC)C(CC)C2)CC1CC.[OH-].[OH-]
InChIInChI=1S/C23H48N2.2H2O/c1-7-20-16-24(11-5,17-21(20)8-2)14-13-15-25(12-6)18-22(9-3)23(10-4)19-25;;/h20-23H,7-19H2,1-6H3;2*1H2/q+2;;/p-2
InChIKeyAAFLMEFPVIEYTQ-UHFFFAOYSA-L
XLogP4.83
TPSA60.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.67
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1,3,4-triethyl-1-[3-(1,3,4-triethylpyrrolidin-1-ium-1-yl)propyl]pyrrolidin-1-ium dihydroxide?
The IUPAC name of 1,3,4-triethyl-1-[3-(1,3,4-triethylpyrrolidin-1-ium-1-yl)propyl]pyrrolidin-1-ium dihydroxide (CID 90242283) is 1,3,4-triethyl-1-[3-(1,3,4-triethylpyrrolidin-1-ium-1-yl)propyl]pyrrolidin-1-ium dihydroxide.
What is the SMILES notation for 1,3,4-triethyl-1-[3-(1,3,4-triethylpyrrolidin-1-ium-1-yl)propyl]pyrrolidin-1-ium dihydroxide?
The canonical SMILES for 1,3,4-triethyl-1-[3-(1,3,4-triethylpyrrolidin-1-ium-1-yl)propyl]pyrrolidin-1-ium dihydroxide is CCC1C[N+](CC)(CCC[N+]2(CC)CC(CC)C(CC)C2)CC1CC.[OH-].[OH-].
What is the InChIKey of 1,3,4-triethyl-1-[3-(1,3,4-triethylpyrrolidin-1-ium-1-yl)propyl]pyrrolidin-1-ium dihydroxide?
The InChIKey is AAFLMEFPVIEYTQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H48N2.2H2O/c1-7-20-16-24(11-5,17-21(20)8-2)14-13-15-25(12-6)18-22(9-3)23(10-4)19-25;;/h20-23H,7-19H2,1-6H3;2*1H2/q+2;;/p-2.
What are the key properties of 1,3,4-triethyl-1-[3-(1,3,4-triethylpyrrolidin-1-ium-1-yl)propyl]pyrrolidin-1-ium dihydroxide?
1,3,4-triethyl-1-[3-(1,3,4-triethylpyrrolidin-1-ium-1-yl)propyl]pyrrolidin-1-ium dihydroxide has a molecular weight of 386.67 g/mol, XLogP of 4.83, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4-triethyl-1-[3-(1,3,4-triethylpyrrolidin-1-ium-1-yl)propyl]pyrrolidin-1-ium dihydroxide is sourced from PubChem (CID 90242283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).