3-[(2S)-1-ethyl-1-methyl-3,6-dihydro-2H-pyridin-1-ium-2-yl]pyridine

C13H19N2+ — CID 154957691

IUPAC3-[(2S)-1-ethyl-1-methyl-3,6-dihydro-2H-pyridin-1-ium-2-yl]pyridine
SMILESCC[N+]1(C)CC=CC[C@H]1c1cccnc1
InChIInChI=1S/C13H19N2/c1-3-15(2)10-5-4-8-13(15)12-7-6-9-14-11-12/h4-7,9,11,13H,3,8,10H2,1-2H3/q+1/t13-,15?/m0/s1
InChIKeyHGYKWERCSUJVBB-CFMCSPIPSA-N
MW203.31 g/mol
LogP2.55
Rot. Bonds2

About 3-[(2S)-1-ethyl-1-methyl-3,6-dihydro-2H-pyridin-1-ium-2-yl]pyridine

3-[(2S)-1-ethyl-1-methyl-3,6-dihydro-2H-pyridin-1-ium-2-yl]pyridine (PubChem CID 154957691) has the molecular formula C13H19N2+ and a molecular weight of 203.31 g/mol. Its IUPAC name is 3-[(2S)-1-ethyl-1-methyl-3,6-dihydro-2H-pyridin-1-ium-2-yl]pyridine.

Molecular Properties

Compound Name3-[(2S)-1-ethyl-1-methyl-3,6-dihydro-2H-pyridin-1-ium-2-yl]pyridine
PubChem CID154957691
Molecular FormulaC13H19N2+
Molecular Weight203.31 g/mol
Exact Mass203.15
IUPAC Name3-[(2S)-1-ethyl-1-methyl-3,6-dihydro-2H-pyridin-1-ium-2-yl]pyridine
SMILESCC[N+]1(C)CC=CC[C@H]1c1cccnc1
InChIInChI=1S/C13H19N2/c1-3-15(2)10-5-4-8-13(15)12-7-6-9-14-11-12/h4-7,9,11,13H,3,8,10H2,1-2H3/q+1/t13-,15?/m0/s1
InChIKeyHGYKWERCSUJVBB-CFMCSPIPSA-N
XLogP2.55
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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
1,1-dimethyl-5-pyridin-3-ylpyrrolidin-1-ium-2-one
CID 14767414
3-(1-methoxy-1-methylpyrrolidin-1-ium-2-yl)pyridine
CID 123680391
3-[(1R,2R)-2-ethylcyclopropyl]pyridine
CID 142709158
ethyl 6-pyridin-3-ylcyclohex-3-ene-1-carboxylate
CID 2798128
3-[(1R,2R)-2-methylcyclopropyl]pyridine
CID 59474162
2-pyridin-3-yl-3,6-dihydro-2H-thiopyran 1-oxide
CID 102174831
3-[(2S)-aziridin-2-yl]pyridine
CID 55263397
3-[(1S,2R)-2-propan-2-ylcyclopropyl]pyridine
CID 167340168
3-(1-methylpyrrolidin-2-yl)pyridine;propane
CID 91386217
3-(3-methyl-3,4-dihydro-2H-pyrrol-2-yl)pyridine
CID 168899944
3-(2-methylcyclobutyl)pyridine
CID 174716389

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-ethyl-1-methyl-3,6-dihydro-2H-pyridin-1-ium-2-yl]pyridine?
The IUPAC name of 3-[(2S)-1-ethyl-1-methyl-3,6-dihydro-2H-pyridin-1-ium-2-yl]pyridine (CID 154957691) is 3-[(2S)-1-ethyl-1-methyl-3,6-dihydro-2H-pyridin-1-ium-2-yl]pyridine.
What is the SMILES notation for 3-[(2S)-1-ethyl-1-methyl-3,6-dihydro-2H-pyridin-1-ium-2-yl]pyridine?
The canonical SMILES for 3-[(2S)-1-ethyl-1-methyl-3,6-dihydro-2H-pyridin-1-ium-2-yl]pyridine is CC[N+]1(C)CC=CC[C@H]1c1cccnc1.
What is the InChIKey of 3-[(2S)-1-ethyl-1-methyl-3,6-dihydro-2H-pyridin-1-ium-2-yl]pyridine?
The InChIKey is HGYKWERCSUJVBB-CFMCSPIPSA-N. The full InChI is InChI=1S/C13H19N2/c1-3-15(2)10-5-4-8-13(15)12-7-6-9-14-11-12/h4-7,9,11,13H,3,8,10H2,1-2H3/q+1/t13-,15?/m0/s1.
What are the key properties of 3-[(2S)-1-ethyl-1-methyl-3,6-dihydro-2H-pyridin-1-ium-2-yl]pyridine?
3-[(2S)-1-ethyl-1-methyl-3,6-dihydro-2H-pyridin-1-ium-2-yl]pyridine has a molecular weight of 203.31 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-ethyl-1-methyl-3,6-dihydro-2H-pyridin-1-ium-2-yl]pyridine is sourced from PubChem (CID 154957691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).