1-ethyl-3-(1-ethyl-1-methylpyrrolidin-1-ium-2-yl)pyridin-1-ium

C14H24N2+2 — CID 11561938

IUPAC1-ethyl-3-(1-ethyl-1-methylpyrrolidin-1-ium-2-yl)pyridin-1-ium
SMILESCC[n+]1cccc(C2CCC[N+]2(C)CC)c1
InChIInChI=1S/C14H24N2/c1-4-15-10-6-8-13(12-15)14-9-7-11-16(14,3)5-2/h6,8,10,12,14H,4-5,7,9,11H2,1-3H3/q+2
InChIKeyBBLSDRPCZZYHAD-UHFFFAOYSA-N
MW220.36 g/mol
LogP2.30
Rot. Bonds3

About 1-ethyl-3-(1-ethyl-1-methylpyrrolidin-1-ium-2-yl)pyridin-1-ium

1-ethyl-3-(1-ethyl-1-methylpyrrolidin-1-ium-2-yl)pyridin-1-ium (PubChem CID 11561938) has the molecular formula C14H24N2+2 and a molecular weight of 220.36 g/mol. Its IUPAC name is 1-ethyl-3-(1-ethyl-1-methylpyrrolidin-1-ium-2-yl)pyridin-1-ium.

Molecular Properties

Compound Name1-ethyl-3-(1-ethyl-1-methylpyrrolidin-1-ium-2-yl)pyridin-1-ium
PubChem CID11561938
Molecular FormulaC14H24N2+2
Molecular Weight220.36 g/mol
Exact Mass220.19
IUPAC Name1-ethyl-3-(1-ethyl-1-methylpyrrolidin-1-ium-2-yl)pyridin-1-ium
SMILESCC[n+]1cccc(C2CCC[N+]2(C)CC)c1
InChIInChI=1S/C14H24N2/c1-4-15-10-6-8-13(12-15)14-9-7-11-16(14,3)5-2/h6,8,10,12,14H,4-5,7,9,11H2,1-3H3/q+2
InChIKeyBBLSDRPCZZYHAD-UHFFFAOYSA-N
XLogP2.30
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 52.30
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 1-ethyl-3-(1-ethyl-1-methylpyrrolidin-1-ium-2-yl)pyridin-1-ium?
The IUPAC name of 1-ethyl-3-(1-ethyl-1-methylpyrrolidin-1-ium-2-yl)pyridin-1-ium (CID 11561938) is 1-ethyl-3-(1-ethyl-1-methylpyrrolidin-1-ium-2-yl)pyridin-1-ium.
What is the SMILES notation for 1-ethyl-3-(1-ethyl-1-methylpyrrolidin-1-ium-2-yl)pyridin-1-ium?
The canonical SMILES for 1-ethyl-3-(1-ethyl-1-methylpyrrolidin-1-ium-2-yl)pyridin-1-ium is CC[n+]1cccc(C2CCC[N+]2(C)CC)c1.
What is the InChIKey of 1-ethyl-3-(1-ethyl-1-methylpyrrolidin-1-ium-2-yl)pyridin-1-ium?
The InChIKey is BBLSDRPCZZYHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2/c1-4-15-10-6-8-13(12-15)14-9-7-11-16(14,3)5-2/h6,8,10,12,14H,4-5,7,9,11H2,1-3H3/q+2.
What are the key properties of 1-ethyl-3-(1-ethyl-1-methylpyrrolidin-1-ium-2-yl)pyridin-1-ium?
1-ethyl-3-(1-ethyl-1-methylpyrrolidin-1-ium-2-yl)pyridin-1-ium has a molecular weight of 220.36 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(1-ethyl-1-methylpyrrolidin-1-ium-2-yl)pyridin-1-ium is sourced from PubChem (CID 11561938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).