3-[(2S,4R)-5-ethyl-2-methyl-3,4-dihydro-2H-pyrrol-1-ium-4-yl]pyridine

C12H17N2+ — CID 58894355

IUPAC3-[(2S,4R)-5-ethyl-2-methyl-3,4-dihydro-2H-pyrrol-1-ium-4-yl]pyridine
SMILESCCC1=[NH+][C@@H](C)C[C@@H]1c1cccnc1
InChIInChI=1S/C12H16N2/c1-3-12-11(7-9(2)14-12)10-5-4-6-13-8-10/h4-6,8-9,11H,3,7H2,1-2H3/p+1/t9-,11+/m0/s1
InChIKeyCZYVWOQTKZLHFA-GXSJLCMTSA-O
MW189.28 g/mol
LogP0.89
Rot. Bonds2

About 3-[(2S,4R)-5-ethyl-2-methyl-3,4-dihydro-2H-pyrrol-1-ium-4-yl]pyridine

3-[(2S,4R)-5-ethyl-2-methyl-3,4-dihydro-2H-pyrrol-1-ium-4-yl]pyridine (PubChem CID 58894355) has the molecular formula C12H17N2+ and a molecular weight of 189.28 g/mol. Its IUPAC name is 3-[(2S,4R)-5-ethyl-2-methyl-3,4-dihydro-2H-pyrrol-1-ium-4-yl]pyridine.

Molecular Properties

Compound Name3-[(2S,4R)-5-ethyl-2-methyl-3,4-dihydro-2H-pyrrol-1-ium-4-yl]pyridine
PubChem CID58894355
Molecular FormulaC12H17N2+
Molecular Weight189.28 g/mol
Exact Mass189.14
IUPAC Name3-[(2S,4R)-5-ethyl-2-methyl-3,4-dihydro-2H-pyrrol-1-ium-4-yl]pyridine
SMILESCCC1=[NH+][C@@H](C)C[C@@H]1c1cccnc1
InChIInChI=1S/C12H16N2/c1-3-12-11(7-9(2)14-12)10-5-4-6-13-8-10/h4-6,8-9,11H,3,7H2,1-2H3/p+1/t9-,11+/m0/s1
InChIKeyCZYVWOQTKZLHFA-GXSJLCMTSA-O
XLogP0.89
TPSA26.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-[(1R,2R)-2-methylcyclopropyl]pyridine
CID 59474162
3-[(1R,2R)-2-ethylcyclopropyl]pyridine
CID 142709158
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CID 138715755
3-[(1S,2R)-2-propan-2-ylcyclopropyl]pyridine
CID 167340168
3-(2-methylcyclobutyl)pyridine
CID 174716389
3-[3-(3,5-dipyridin-3-ylcyclohexyl)-5-pyridin-3-ylcyclohexyl]pyridine
CID 58652188
3-(2-bromocyclopropyl)pyridine
CID 130539890
3-(6-methylcyclohexa-2,4-dien-1-yl)pyridine
CID 166648131
3-[(2S)-aziridin-2-yl]pyridine
CID 55263397
3-[(2S)-5-ethyl-2-methyl-4-phenyl-2,3-dihydropyrrol-1-ium-4-yl]pyridine
CID 58894360
[(1S,2R)-2-pyridin-3-ylcyclopropyl]methanamine
CID 86319036
ethane;molecular hydrogen;3-pyridin-3-ylpiperidine-2,6-dione
CID 177198142

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,4R)-5-ethyl-2-methyl-3,4-dihydro-2H-pyrrol-1-ium-4-yl]pyridine?
The IUPAC name of 3-[(2S,4R)-5-ethyl-2-methyl-3,4-dihydro-2H-pyrrol-1-ium-4-yl]pyridine (CID 58894355) is 3-[(2S,4R)-5-ethyl-2-methyl-3,4-dihydro-2H-pyrrol-1-ium-4-yl]pyridine.
What is the SMILES notation for 3-[(2S,4R)-5-ethyl-2-methyl-3,4-dihydro-2H-pyrrol-1-ium-4-yl]pyridine?
The canonical SMILES for 3-[(2S,4R)-5-ethyl-2-methyl-3,4-dihydro-2H-pyrrol-1-ium-4-yl]pyridine is CCC1=[NH+][C@@H](C)C[C@@H]1c1cccnc1.
What is the InChIKey of 3-[(2S,4R)-5-ethyl-2-methyl-3,4-dihydro-2H-pyrrol-1-ium-4-yl]pyridine?
The InChIKey is CZYVWOQTKZLHFA-GXSJLCMTSA-O. The full InChI is InChI=1S/C12H16N2/c1-3-12-11(7-9(2)14-12)10-5-4-6-13-8-10/h4-6,8-9,11H,3,7H2,1-2H3/p+1/t9-,11+/m0/s1.
What are the key properties of 3-[(2S,4R)-5-ethyl-2-methyl-3,4-dihydro-2H-pyrrol-1-ium-4-yl]pyridine?
3-[(2S,4R)-5-ethyl-2-methyl-3,4-dihydro-2H-pyrrol-1-ium-4-yl]pyridine has a molecular weight of 189.28 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,4R)-5-ethyl-2-methyl-3,4-dihydro-2H-pyrrol-1-ium-4-yl]pyridine is sourced from PubChem (CID 58894355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).