2-(diethylamino)ethyl 1,1-dimethylpiperidin-1-ium-4-carboxylate;chloride;hydrochloride

C14H30Cl2N2O2 — CID 24842825

IUPAC2-(diethylamino)ethyl 1,1-dimethylpiperidin-1-ium-4-carboxylate;chloride;hydrochloride
SMILESCCN(CC)CCOC(=O)C1CC[N+](C)(C)CC1.Cl.[Cl-]
InChIInChI=1S/C14H29N2O2.2ClH/c1-5-15(6-2)9-12-18-14(17)13-7-10-16(3,4)11-8-13;;/h13H,5-12H2,1-4H3;2*1H/q+1;;/p-1
InChIKeySONZNDHFRCHDAL-UHFFFAOYSA-M
MW329.31 g/mol
LogP-1.22
Rot. Bonds6

About 2-(diethylamino)ethyl 1,1-dimethylpiperidin-1-ium-4-carboxylate;chloride;hydrochloride

2-(diethylamino)ethyl 1,1-dimethylpiperidin-1-ium-4-carboxylate;chloride;hydrochloride (PubChem CID 24842825) has the molecular formula C14H30Cl2N2O2 and a molecular weight of 329.31 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 1,1-dimethylpiperidin-1-ium-4-carboxylate;chloride;hydrochloride.

Molecular Properties

Compound Name2-(diethylamino)ethyl 1,1-dimethylpiperidin-1-ium-4-carboxylate;chloride;hydrochloride
PubChem CID24842825
Molecular FormulaC14H30Cl2N2O2
Molecular Weight329.31 g/mol
Exact Mass328.17
IUPAC Name2-(diethylamino)ethyl 1,1-dimethylpiperidin-1-ium-4-carboxylate;chloride;hydrochloride
SMILESCCN(CC)CCOC(=O)C1CC[N+](C)(C)CC1.Cl.[Cl-]
InChIInChI=1S/C14H29N2O2.2ClH/c1-5-15(6-2)9-12-18-14(17)13-7-10-16(3,4)11-8-13;;/h13H,5-12H2,1-4H3;2*1H/q+1;;/p-1
InChIKeySONZNDHFRCHDAL-UHFFFAOYSA-M
XLogP-1.22
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 5-1.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-(ethoxycarbonyl)piperidine-1-acetate
CID 74605
Ethyl 1-methylpiperidine-4-carboxylate
CID 11062856
2-(4-(Ethoxycarbonyl)piperidin-1-yl)acetic acid
CID 52903749
Methyl 4-carbethoxy-1-piperidineacetate
CID 260383
2-(1-Methylpiperidin-1-ium-1-yl)ethyl 3-(dichloroamino)-3-methylbutanoate chloride
CID 45270572
Methyl 1-(2-hydroxyethyl)piperidine-4-carboxylate
CID 43509539
1-(2-Methoxyethyl)piperidine-4-carboxylic acid hydrochloride
CID 45075032
N-Methylisonipecotic acid, ethyl ester, hydrochloride
CID 52991957
Methyl 4-morpholin-4-ylbutanoate;hydrochloride
CID 45261344
Methyl 1-(2-ethoxy-2-oxoethyl)piperidine-4-carboxylate
CID 296033
Ethyl 1-(cyanomethyl)piperidine-4-carboxylate
CID 20754608
1-Aminopropan-2-yl piperidine-4-carboxylate dihydrochloride
CID 42962517

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 1,1-dimethylpiperidin-1-ium-4-carboxylate;chloride;hydrochloride?
The IUPAC name of 2-(diethylamino)ethyl 1,1-dimethylpiperidin-1-ium-4-carboxylate;chloride;hydrochloride (CID 24842825) is 2-(diethylamino)ethyl 1,1-dimethylpiperidin-1-ium-4-carboxylate;chloride;hydrochloride.
What is the SMILES notation for 2-(diethylamino)ethyl 1,1-dimethylpiperidin-1-ium-4-carboxylate;chloride;hydrochloride?
The canonical SMILES for 2-(diethylamino)ethyl 1,1-dimethylpiperidin-1-ium-4-carboxylate;chloride;hydrochloride is CCN(CC)CCOC(=O)C1CC[N+](C)(C)CC1.Cl.[Cl-].
What is the InChIKey of 2-(diethylamino)ethyl 1,1-dimethylpiperidin-1-ium-4-carboxylate;chloride;hydrochloride?
The InChIKey is SONZNDHFRCHDAL-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H29N2O2.2ClH/c1-5-15(6-2)9-12-18-14(17)13-7-10-16(3,4)11-8-13;;/h13H,5-12H2,1-4H3;2*1H/q+1;;/p-1.
What are the key properties of 2-(diethylamino)ethyl 1,1-dimethylpiperidin-1-ium-4-carboxylate;chloride;hydrochloride?
2-(diethylamino)ethyl 1,1-dimethylpiperidin-1-ium-4-carboxylate;chloride;hydrochloride has a molecular weight of 329.31 g/mol, XLogP of -1.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 1,1-dimethylpiperidin-1-ium-4-carboxylate;chloride;hydrochloride is sourced from PubChem (CID 24842825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).