N,N-diethyl-2-(2-oxido-1-pyridin-3-yl-1,3-dihydroisoindol-2-ium-2-yl)ethanamine

C19H25N3O — CID 88652525

IUPACN,N-diethyl-2-(2-oxido-1-pyridin-3-yl-1,3-dihydroisoindol-2-ium-2-yl)ethanamine
SMILESCCN(CC)CC[N+]1([O-])Cc2ccccc2C1c1cccnc1
InChIInChI=1S/C19H25N3O/c1-3-21(4-2)12-13-22(23)15-17-8-5-6-10-18(17)19(22)16-9-7-11-20-14-16/h5-11,14,19H,3-4,12-13,15H2,1-2H3
InChIKeyCQLQPMYACLNGTE-UHFFFAOYSA-N
MW311.43 g/mol
LogP3.34
Rot. Bonds6

About N,N-diethyl-2-(2-oxido-1-pyridin-3-yl-1,3-dihydroisoindol-2-ium-2-yl)ethanamine

N,N-diethyl-2-(2-oxido-1-pyridin-3-yl-1,3-dihydroisoindol-2-ium-2-yl)ethanamine (PubChem CID 88652525) has the molecular formula C19H25N3O and a molecular weight of 311.43 g/mol. Its IUPAC name is N,N-diethyl-2-(2-oxido-1-pyridin-3-yl-1,3-dihydroisoindol-2-ium-2-yl)ethanamine.

Molecular Properties

Compound NameN,N-diethyl-2-(2-oxido-1-pyridin-3-yl-1,3-dihydroisoindol-2-ium-2-yl)ethanamine
PubChem CID88652525
Molecular FormulaC19H25N3O
Molecular Weight311.43 g/mol
Exact Mass311.20
IUPAC NameN,N-diethyl-2-(2-oxido-1-pyridin-3-yl-1,3-dihydroisoindol-2-ium-2-yl)ethanamine
SMILESCCN(CC)CC[N+]1([O-])Cc2ccccc2C1c1cccnc1
InChIInChI=1S/C19H25N3O/c1-3-21(4-2)12-13-22(23)15-17-8-5-6-10-18(17)19(22)16-9-7-11-20-14-16/h5-11,14,19H,3-4,12-13,15H2,1-2H3
InChIKeyCQLQPMYACLNGTE-UHFFFAOYSA-N
XLogP3.34
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.34
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

(1R)-1-pyridin-3-yl-2,3-dihydro-1H-isoindole
CID 177219714
N,N-diethyl-3-pyridin-3-ylpropan-1-amine
CID 121009449
N,N-diethyl-2-(pyridin-3-ylmethoxy)ethanamine
CID 3025101
N,N-dimethyl-1-pyridin-3-yl-1,4-dihydroisoquinolin-3-amine;hydrate;dihydrochloride
CID 70407102
trimethyl-[[(1R,2R)-2-methyl-1-phenyl-1,3-dihydroisoindol-2-ium-2-yl]methyl]silane
CID 10387574
3-[(1S,2S)-1-methyl-1-[2-[(1S,2S)-1-methyl-2-pyridin-3-ylpyrrolidin-1-ium-1-yl]ethyl]pyrrolidin-1-ium-2-yl]pyridine
CID 53298736
N,N-diethyl-2-[(oxo-phenyl-pyridin-3-yl-lambda6-sulfanylidene)amino]ethanamine
CID 3054388
N-propyl-1-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110400562
(2S)-1-pyridin-3-yl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 176872171
(1S)-1-ethyl-2,2-dimethyl-1,3-dihydroisoindol-2-ium
CID 139197809
3-[(1R,2R)-2-ethylcyclopropyl]pyridine
CID 142709158
N'-ethyl-N-(pyridin-3-ylmethyl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 62556127

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-(2-oxido-1-pyridin-3-yl-1,3-dihydroisoindol-2-ium-2-yl)ethanamine?
The IUPAC name of N,N-diethyl-2-(2-oxido-1-pyridin-3-yl-1,3-dihydroisoindol-2-ium-2-yl)ethanamine (CID 88652525) is N,N-diethyl-2-(2-oxido-1-pyridin-3-yl-1,3-dihydroisoindol-2-ium-2-yl)ethanamine.
What is the SMILES notation for N,N-diethyl-2-(2-oxido-1-pyridin-3-yl-1,3-dihydroisoindol-2-ium-2-yl)ethanamine?
The canonical SMILES for N,N-diethyl-2-(2-oxido-1-pyridin-3-yl-1,3-dihydroisoindol-2-ium-2-yl)ethanamine is CCN(CC)CC[N+]1([O-])Cc2ccccc2C1c1cccnc1.
What is the InChIKey of N,N-diethyl-2-(2-oxido-1-pyridin-3-yl-1,3-dihydroisoindol-2-ium-2-yl)ethanamine?
The InChIKey is CQLQPMYACLNGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O/c1-3-21(4-2)12-13-22(23)15-17-8-5-6-10-18(17)19(22)16-9-7-11-20-14-16/h5-11,14,19H,3-4,12-13,15H2,1-2H3.
What are the key properties of N,N-diethyl-2-(2-oxido-1-pyridin-3-yl-1,3-dihydroisoindol-2-ium-2-yl)ethanamine?
N,N-diethyl-2-(2-oxido-1-pyridin-3-yl-1,3-dihydroisoindol-2-ium-2-yl)ethanamine has a molecular weight of 311.43 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-(2-oxido-1-pyridin-3-yl-1,3-dihydroisoindol-2-ium-2-yl)ethanamine is sourced from PubChem (CID 88652525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).