1,2,2-trimethyl-4-pyrrolidin-1-yl-3H-pyridin-1-ium

C12H21N2+ — CID 146657855

IUPAC1,2,2-trimethyl-4-pyrrolidin-1-yl-3H-pyridin-1-ium
SMILESC[N+]1=CC=C(N2CCCC2)CC1(C)C
InChIInChI=1S/C12H21N2/c1-12(2)10-11(6-9-13(12)3)14-7-4-5-8-14/h6,9H,4-5,7-8,10H2,1-3H3/q+1
InChIKeyQVHRHGANHOMUOJ-UHFFFAOYSA-N
MW193.31 g/mol
LogP1.86
Rot. Bonds1

About 1,2,2-trimethyl-4-pyrrolidin-1-yl-3H-pyridin-1-ium

1,2,2-trimethyl-4-pyrrolidin-1-yl-3H-pyridin-1-ium (PubChem CID 146657855) has the molecular formula C12H21N2+ and a molecular weight of 193.31 g/mol. Its IUPAC name is 1,2,2-trimethyl-4-pyrrolidin-1-yl-3H-pyridin-1-ium.

Molecular Properties

Compound Name1,2,2-trimethyl-4-pyrrolidin-1-yl-3H-pyridin-1-ium
PubChem CID146657855
Molecular FormulaC12H21N2+
Molecular Weight193.31 g/mol
Exact Mass193.17
IUPAC Name1,2,2-trimethyl-4-pyrrolidin-1-yl-3H-pyridin-1-ium
SMILESC[N+]1=CC=C(N2CCCC2)CC1(C)C
InChIInChI=1S/C12H21N2/c1-12(2)10-11(6-9-13(12)3)14-7-4-5-8-14/h6,9H,4-5,7-8,10H2,1-3H3/q+1
InChIKeyQVHRHGANHOMUOJ-UHFFFAOYSA-N
XLogP1.86
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.31
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2,2-Dimethyl-4-piperidino-2,3-dihydropyridin
CID 137530180
N-(1,2,2-trimethyl-1,2,3,4-tetrahydropyridin-4-ylidene)pyrrolidin-1-ium iodide
CID 146657854
1-Vinyltetrahydropyrrolo[3,2-c]pyridine
CID 129785717
N-methyltetrahydropyrrolo[3,2-c]pyridine
CID 129871311
N,N-diethyl-2-(2-methylpyrrol-2-yl)ethanamine
CID 91365768
2-Methyl-2-(2-pyrrolidin-1-ylethyl)pyrrole
CID 91471365
2-methyl-6-pyrrolidin-1-yl-4H-azepine
CID 134406049
2,2-dimethyl-4-pyrrolidin-1-yl-3H-pyridine
CID 146657807
N,N,2,2-tetramethyl-3H-pyridin-4-amine
CID 172693783
1,2,2-trimethyl-4-piperidin-1-yl-3H-pyridin-1-ium
CID 156630786

Frequently Asked Questions

What is the IUPAC name of 1,2,2-trimethyl-4-pyrrolidin-1-yl-3H-pyridin-1-ium?
The IUPAC name of 1,2,2-trimethyl-4-pyrrolidin-1-yl-3H-pyridin-1-ium (CID 146657855) is 1,2,2-trimethyl-4-pyrrolidin-1-yl-3H-pyridin-1-ium.
What is the SMILES notation for 1,2,2-trimethyl-4-pyrrolidin-1-yl-3H-pyridin-1-ium?
The canonical SMILES for 1,2,2-trimethyl-4-pyrrolidin-1-yl-3H-pyridin-1-ium is C[N+]1=CC=C(N2CCCC2)CC1(C)C.
What is the InChIKey of 1,2,2-trimethyl-4-pyrrolidin-1-yl-3H-pyridin-1-ium?
The InChIKey is QVHRHGANHOMUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N2/c1-12(2)10-11(6-9-13(12)3)14-7-4-5-8-14/h6,9H,4-5,7-8,10H2,1-3H3/q+1.
What are the key properties of 1,2,2-trimethyl-4-pyrrolidin-1-yl-3H-pyridin-1-ium?
1,2,2-trimethyl-4-pyrrolidin-1-yl-3H-pyridin-1-ium has a molecular weight of 193.31 g/mol, XLogP of 1.86, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2-trimethyl-4-pyrrolidin-1-yl-3H-pyridin-1-ium is sourced from PubChem (CID 146657855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).