3,4-diethyl-1,1-dimethylpyrrolidin-1-ium;3,4-diethyl-1-methylpyrrolidine;chloride;hydrochloride

C19H42Cl2N2 — CID 162135828

IUPAC3,4-diethyl-1,1-dimethylpyrrolidin-1-ium;3,4-diethyl-1-methylpyrrolidine;chloride;hydrochloride
SMILESCCC1CN(C)CC1CC.CCC1C[N+](C)(C)CC1CC.Cl.[Cl-]
InChIInChI=1S/C10H22N.C9H19N.2ClH/c1-5-9-7-11(3,4)8-10(9)6-2;1-4-8-6-10(3)7-9(8)5-2;;/h9-10H,5-8H2,1-4H3;8-9H,4-7H2,1-3H3;2*1H/q+1;;;/p-1
InChIKeyZETQGEHKENGBTD-UHFFFAOYSA-M
MW369.47 g/mol
LogP1.54
Rot. Bonds4

About 3,4-diethyl-1,1-dimethylpyrrolidin-1-ium;3,4-diethyl-1-methylpyrrolidine;chloride;hydrochloride

3,4-diethyl-1,1-dimethylpyrrolidin-1-ium;3,4-diethyl-1-methylpyrrolidine;chloride;hydrochloride (PubChem CID 162135828) has the molecular formula C19H42Cl2N2 and a molecular weight of 369.47 g/mol. Its IUPAC name is 3,4-diethyl-1,1-dimethylpyrrolidin-1-ium;3,4-diethyl-1-methylpyrrolidine;chloride;hydrochloride.

Molecular Properties

Compound Name3,4-diethyl-1,1-dimethylpyrrolidin-1-ium;3,4-diethyl-1-methylpyrrolidine;chloride;hydrochloride
PubChem CID162135828
Molecular FormulaC19H42Cl2N2
Molecular Weight369.47 g/mol
Exact Mass368.27
IUPAC Name3,4-diethyl-1,1-dimethylpyrrolidin-1-ium;3,4-diethyl-1-methylpyrrolidine;chloride;hydrochloride
SMILESCCC1CN(C)CC1CC.CCC1C[N+](C)(C)CC1CC.Cl.[Cl-]
InChIInChI=1S/C10H22N.C9H19N.2ClH/c1-5-9-7-11(3,4)8-10(9)6-2;1-4-8-6-10(3)7-9(8)5-2;;/h9-10H,5-8H2,1-4H3;8-9H,4-7H2,1-3H3;2*1H/q+1;;;/p-1
InChIKeyZETQGEHKENGBTD-UHFFFAOYSA-M
XLogP1.54
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 51.54
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-bis[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-1,1-dimethylpyrrolidin-1-ium
CID 58611498
3,4-bis[2-[4-[2-(4-ethyl-1-methylpyrrolidin-3-yl)ethyl]-1-methylpyrrolidin-3-yl]ethyl]-1-methylpyrrolidine
CID 90382204
(4-ethyl-1-methylpyrrolidin-3-yl)methanamine
CID 84762713
carbanide;(1S)-3-ethyl-4-[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-1-[4-[(1R)-3-ethyl-4-[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-1-methylpyrrolidin-1-ium-1-yl]butyl]-1-methylpyrrolidin-1-ium
CID 160624540
3,4-diethyl-1,1-dimethylpyrrolidin-1-ium;3-ethyl-1,1,5-trimethylpiperidin-1-ium
CID 159989593
1-[3-(3,4-diethylpyrrolidin-1-yl)propyl]-1,3,4-triethylpyrrolidin-1-ium
CID 144653526
3-ethyl-1,1-dimethylazetidin-1-ium
CID 130263001
3,4-diethyl-1,1-dipropylpyrrolidin-1-ium
CID 20730088
4-ethyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 154980100
3-cyclobutyl-4-ethyl-1-methylpyrrolidine;ethane
CID 91585358
trans-(1R,2R)-1,2-diethylcyclobutane
CID 59110889
(3R,4R,5R)-5-(hydroxymethyl)-1-methylpiperidine-3,4-diol;hydrochloride
CID 172714934

Frequently Asked Questions

What is the IUPAC name of 3,4-diethyl-1,1-dimethylpyrrolidin-1-ium;3,4-diethyl-1-methylpyrrolidine;chloride;hydrochloride?
The IUPAC name of 3,4-diethyl-1,1-dimethylpyrrolidin-1-ium;3,4-diethyl-1-methylpyrrolidine;chloride;hydrochloride (CID 162135828) is 3,4-diethyl-1,1-dimethylpyrrolidin-1-ium;3,4-diethyl-1-methylpyrrolidine;chloride;hydrochloride.
What is the SMILES notation for 3,4-diethyl-1,1-dimethylpyrrolidin-1-ium;3,4-diethyl-1-methylpyrrolidine;chloride;hydrochloride?
The canonical SMILES for 3,4-diethyl-1,1-dimethylpyrrolidin-1-ium;3,4-diethyl-1-methylpyrrolidine;chloride;hydrochloride is CCC1CN(C)CC1CC.CCC1C[N+](C)(C)CC1CC.Cl.[Cl-].
What is the InChIKey of 3,4-diethyl-1,1-dimethylpyrrolidin-1-ium;3,4-diethyl-1-methylpyrrolidine;chloride;hydrochloride?
The InChIKey is ZETQGEHKENGBTD-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H22N.C9H19N.2ClH/c1-5-9-7-11(3,4)8-10(9)6-2;1-4-8-6-10(3)7-9(8)5-2;;/h9-10H,5-8H2,1-4H3;8-9H,4-7H2,1-3H3;2*1H/q+1;;;/p-1.
What are the key properties of 3,4-diethyl-1,1-dimethylpyrrolidin-1-ium;3,4-diethyl-1-methylpyrrolidine;chloride;hydrochloride?
3,4-diethyl-1,1-dimethylpyrrolidin-1-ium;3,4-diethyl-1-methylpyrrolidine;chloride;hydrochloride has a molecular weight of 369.47 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethyl-1,1-dimethylpyrrolidin-1-ium;3,4-diethyl-1-methylpyrrolidine;chloride;hydrochloride is sourced from PubChem (CID 162135828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).