1-[3-(3,4-diethylpyrrolidin-1-yl)propyl]-1,3,4-triethylpyrrolidin-1-ium

C21H43N2+ — CID 144653526

IUPAC1-[3-(3,4-diethylpyrrolidin-1-yl)propyl]-1,3,4-triethylpyrrolidin-1-ium
SMILESCCC1CN(CCC[N+]2(CC)CC(CC)C(CC)C2)CC1CC
InChIInChI=1S/C21H43N2/c1-6-18-14-22(15-19(18)7-2)12-11-13-23(10-5)16-20(8-3)21(9-4)17-23/h18-21H,6-17H2,1-5H3/q+1
InChIKeyIVSKOYXBLKIRGW-UHFFFAOYSA-N
MW323.59 g/mol
LogP4.65
Rot. Bonds9

About 1-[3-(3,4-diethylpyrrolidin-1-yl)propyl]-1,3,4-triethylpyrrolidin-1-ium

1-[3-(3,4-diethylpyrrolidin-1-yl)propyl]-1,3,4-triethylpyrrolidin-1-ium (PubChem CID 144653526) has the molecular formula C21H43N2+ and a molecular weight of 323.59 g/mol. Its IUPAC name is 1-[3-(3,4-diethylpyrrolidin-1-yl)propyl]-1,3,4-triethylpyrrolidin-1-ium.

Molecular Properties

Compound Name1-[3-(3,4-diethylpyrrolidin-1-yl)propyl]-1,3,4-triethylpyrrolidin-1-ium
PubChem CID144653526
Molecular FormulaC21H43N2+
Molecular Weight323.59 g/mol
Exact Mass323.34
IUPAC Name1-[3-(3,4-diethylpyrrolidin-1-yl)propyl]-1,3,4-triethylpyrrolidin-1-ium
SMILESCCC1CN(CCC[N+]2(CC)CC(CC)C(CC)C2)CC1CC
InChIInChI=1S/C21H43N2/c1-6-18-14-22(15-19(18)7-2)12-11-13-23(10-5)16-20(8-3)21(9-4)17-23/h18-21H,6-17H2,1-5H3/q+1
InChIKeyIVSKOYXBLKIRGW-UHFFFAOYSA-N
XLogP4.65
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.59
LogP ≤ 54.65
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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Related Compounds

3,4-diethyl-1,1-dipropylpyrrolidin-1-ium
CID 20730088
1-ethyl-1-[4-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)butyl]-3,4-dimethylpyrrolidin-1-ium dihydroxide
CID 118511769
3,4-diethyl-1,1-dimethylpyrrolidin-1-ium;3,4-diethyl-1-methylpyrrolidine;chloride;hydrochloride
CID 162135828
3,4-bis[2-[4-[2-(4-ethyl-1-methylpyrrolidin-3-yl)ethyl]-1-methylpyrrolidin-3-yl]ethyl]-1-methylpyrrolidine
CID 90382204
2-(4-amino-3-ethylpiperidin-1-yl)ethanol
CID 81459105
3-[3-ethyl-4-(methylamino)piperidin-1-yl]propan-1-ol
CID 114507793
2-[2-(4-amino-3-ethylpiperidin-1-yl)ethoxy]ethanol
CID 81460608
3-[3,4-diethyl-1-(4-oxobutyl)pyrrolidin-1-ium-1-yl]propylphosphonic acid
CID 118177801
3-ethyl-1-heptylpiperidin-4-ol
CID 114510902
3,4-dihexyl-1-propylpyrrolidine
CID 174344132
3-ethyl-1-(3-ethylsulfonylpropyl)-N-methylpiperidin-4-amine
CID 114507903
(4-ethyl-1-methylpyrrolidin-3-yl)methanamine
CID 84762713

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-diethylpyrrolidin-1-yl)propyl]-1,3,4-triethylpyrrolidin-1-ium?
The IUPAC name of 1-[3-(3,4-diethylpyrrolidin-1-yl)propyl]-1,3,4-triethylpyrrolidin-1-ium (CID 144653526) is 1-[3-(3,4-diethylpyrrolidin-1-yl)propyl]-1,3,4-triethylpyrrolidin-1-ium.
What is the SMILES notation for 1-[3-(3,4-diethylpyrrolidin-1-yl)propyl]-1,3,4-triethylpyrrolidin-1-ium?
The canonical SMILES for 1-[3-(3,4-diethylpyrrolidin-1-yl)propyl]-1,3,4-triethylpyrrolidin-1-ium is CCC1CN(CCC[N+]2(CC)CC(CC)C(CC)C2)CC1CC.
What is the InChIKey of 1-[3-(3,4-diethylpyrrolidin-1-yl)propyl]-1,3,4-triethylpyrrolidin-1-ium?
The InChIKey is IVSKOYXBLKIRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43N2/c1-6-18-14-22(15-19(18)7-2)12-11-13-23(10-5)16-20(8-3)21(9-4)17-23/h18-21H,6-17H2,1-5H3/q+1.
What are the key properties of 1-[3-(3,4-diethylpyrrolidin-1-yl)propyl]-1,3,4-triethylpyrrolidin-1-ium?
1-[3-(3,4-diethylpyrrolidin-1-yl)propyl]-1,3,4-triethylpyrrolidin-1-ium has a molecular weight of 323.59 g/mol, XLogP of 4.65, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-diethylpyrrolidin-1-yl)propyl]-1,3,4-triethylpyrrolidin-1-ium is sourced from PubChem (CID 144653526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).