1-furo[3,2-b]pyridin-6-yl-N-methylpyrrolidin-1-ium-1-amine

C12H16N3O+ — CID 22602914

IUPAC1-furo[3,2-b]pyridin-6-yl-N-methylpyrrolidin-1-ium-1-amine
SMILESCN[N+]1(c2cnc3ccoc3c2)CCCC1
InChIInChI=1S/C12H16N3O/c1-13-15(5-2-3-6-15)10-8-12-11(14-9-10)4-7-16-12/h4,7-9,13H,2-3,5-6H2,1H3/q+1
InChIKeyAEOBMELFOXUWRK-UHFFFAOYSA-N
MW218.28 g/mol
LogP2.06
Rot. Bonds2

About 1-furo[3,2-b]pyridin-6-yl-N-methylpyrrolidin-1-ium-1-amine

1-furo[3,2-b]pyridin-6-yl-N-methylpyrrolidin-1-ium-1-amine (PubChem CID 22602914) has the molecular formula C12H16N3O+ and a molecular weight of 218.28 g/mol. Its IUPAC name is 1-furo[3,2-b]pyridin-6-yl-N-methylpyrrolidin-1-ium-1-amine.

Molecular Properties

Compound Name1-furo[3,2-b]pyridin-6-yl-N-methylpyrrolidin-1-ium-1-amine
PubChem CID22602914
Molecular FormulaC12H16N3O+
Molecular Weight218.28 g/mol
Exact Mass218.13
IUPAC Name1-furo[3,2-b]pyridin-6-yl-N-methylpyrrolidin-1-ium-1-amine
SMILESCN[N+]1(c2cnc3ccoc3c2)CCCC1
InChIInChI=1S/C12H16N3O/c1-13-15(5-2-3-6-15)10-8-12-11(14-9-10)4-7-16-12/h4,7-9,13H,2-3,5-6H2,1H3/q+1
InChIKeyAEOBMELFOXUWRK-UHFFFAOYSA-N
XLogP2.06
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-furo[3,2-b]pyridin-6-yl-N-methylpyrrolidin-1-ium-1-amine?
The IUPAC name of 1-furo[3,2-b]pyridin-6-yl-N-methylpyrrolidin-1-ium-1-amine (CID 22602914) is 1-furo[3,2-b]pyridin-6-yl-N-methylpyrrolidin-1-ium-1-amine.
What is the SMILES notation for 1-furo[3,2-b]pyridin-6-yl-N-methylpyrrolidin-1-ium-1-amine?
The canonical SMILES for 1-furo[3,2-b]pyridin-6-yl-N-methylpyrrolidin-1-ium-1-amine is CN[N+]1(c2cnc3ccoc3c2)CCCC1.
What is the InChIKey of 1-furo[3,2-b]pyridin-6-yl-N-methylpyrrolidin-1-ium-1-amine?
The InChIKey is AEOBMELFOXUWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N3O/c1-13-15(5-2-3-6-15)10-8-12-11(14-9-10)4-7-16-12/h4,7-9,13H,2-3,5-6H2,1H3/q+1.
What are the key properties of 1-furo[3,2-b]pyridin-6-yl-N-methylpyrrolidin-1-ium-1-amine?
1-furo[3,2-b]pyridin-6-yl-N-methylpyrrolidin-1-ium-1-amine has a molecular weight of 218.28 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-furo[3,2-b]pyridin-6-yl-N-methylpyrrolidin-1-ium-1-amine is sourced from PubChem (CID 22602914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).