3-[(2R)-1,1-dimethylpyrrolidin-1-ium-2-yl]-1-methylpyridin-1-ium

C12H20N2+2 — CID 54604994

IUPAC3-[(2R)-1,1-dimethylpyrrolidin-1-ium-2-yl]-1-methylpyridin-1-ium
SMILESC[n+]1cccc([C@H]2CCC[N+]2(C)C)c1
InChIInChI=1S/C12H20N2/c1-13-8-4-6-11(10-13)12-7-5-9-14(12,2)3/h4,6,8,10,12H,5,7,9H2,1-3H3/q+2/t12-/m1/s1
InChIKeyJOEQGJUIJYDQRN-GFCCVEGCSA-N
MW192.31 g/mol
LogP1.42
Rot. Bonds1

About 3-[(2R)-1,1-dimethylpyrrolidin-1-ium-2-yl]-1-methylpyridin-1-ium

3-[(2R)-1,1-dimethylpyrrolidin-1-ium-2-yl]-1-methylpyridin-1-ium (PubChem CID 54604994) has the molecular formula C12H20N2+2 and a molecular weight of 192.31 g/mol. Its IUPAC name is 3-[(2R)-1,1-dimethylpyrrolidin-1-ium-2-yl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name3-[(2R)-1,1-dimethylpyrrolidin-1-ium-2-yl]-1-methylpyridin-1-ium
PubChem CID54604994
Molecular FormulaC12H20N2+2
Molecular Weight192.31 g/mol
Exact Mass192.16
IUPAC Name3-[(2R)-1,1-dimethylpyrrolidin-1-ium-2-yl]-1-methylpyridin-1-ium
SMILESC[n+]1cccc([C@H]2CCC[N+]2(C)C)c1
InChIInChI=1S/C12H20N2/c1-13-8-4-6-11(10-13)12-7-5-9-14(12,2)3/h4,6,8,10,12H,5,7,9H2,1-3H3/q+2/t12-/m1/s1
InChIKeyJOEQGJUIJYDQRN-GFCCVEGCSA-N
XLogP1.42
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.31
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1,1-dimethylpyrrolidin-1-ium-2-yl]-1-methylpyridin-1-ium?
The IUPAC name of 3-[(2R)-1,1-dimethylpyrrolidin-1-ium-2-yl]-1-methylpyridin-1-ium (CID 54604994) is 3-[(2R)-1,1-dimethylpyrrolidin-1-ium-2-yl]-1-methylpyridin-1-ium.
What is the SMILES notation for 3-[(2R)-1,1-dimethylpyrrolidin-1-ium-2-yl]-1-methylpyridin-1-ium?
The canonical SMILES for 3-[(2R)-1,1-dimethylpyrrolidin-1-ium-2-yl]-1-methylpyridin-1-ium is C[n+]1cccc([C@H]2CCC[N+]2(C)C)c1.
What is the InChIKey of 3-[(2R)-1,1-dimethylpyrrolidin-1-ium-2-yl]-1-methylpyridin-1-ium?
The InChIKey is JOEQGJUIJYDQRN-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H20N2/c1-13-8-4-6-11(10-13)12-7-5-9-14(12,2)3/h4,6,8,10,12H,5,7,9H2,1-3H3/q+2/t12-/m1/s1.
What are the key properties of 3-[(2R)-1,1-dimethylpyrrolidin-1-ium-2-yl]-1-methylpyridin-1-ium?
3-[(2R)-1,1-dimethylpyrrolidin-1-ium-2-yl]-1-methylpyridin-1-ium has a molecular weight of 192.31 g/mol, XLogP of 1.42, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-1,1-dimethylpyrrolidin-1-ium-2-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 54604994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).