1,1-dimethyl-4-(1-methylpyrrolidin-3-yl)oxy-2H-pyridin-1-ium-5-amine

C12H22N3O+ — CID 123624512

IUPAC1,1-dimethyl-4-(1-methylpyrrolidin-3-yl)oxy-2H-pyridin-1-ium-5-amine
SMILESCN1CCC(OC2=CC[N+](C)(C)C=C2N)C1
InChIInChI=1S/C12H22N3O/c1-14-6-4-10(8-14)16-12-5-7-15(2,3)9-11(12)13/h5,9-10H,4,6-8,13H2,1-3H3/q+1
InChIKeyCLXAOIGWGSABSL-UHFFFAOYSA-N
MW224.33 g/mol
LogP0.48
Rot. Bonds2

About 1,1-dimethyl-4-(1-methylpyrrolidin-3-yl)oxy-2H-pyridin-1-ium-5-amine

1,1-dimethyl-4-(1-methylpyrrolidin-3-yl)oxy-2H-pyridin-1-ium-5-amine (PubChem CID 123624512) has the molecular formula C12H22N3O+ and a molecular weight of 224.33 g/mol. Its IUPAC name is 1,1-dimethyl-4-(1-methylpyrrolidin-3-yl)oxy-2H-pyridin-1-ium-5-amine.

Molecular Properties

Compound Name1,1-dimethyl-4-(1-methylpyrrolidin-3-yl)oxy-2H-pyridin-1-ium-5-amine
PubChem CID123624512
Molecular FormulaC12H22N3O+
Molecular Weight224.33 g/mol
Exact Mass224.18
IUPAC Name1,1-dimethyl-4-(1-methylpyrrolidin-3-yl)oxy-2H-pyridin-1-ium-5-amine
SMILESCN1CCC(OC2=CC[N+](C)(C)C=C2N)C1
InChIInChI=1S/C12H22N3O/c1-14-6-4-10(8-14)16-12-5-7-15(2,3)9-11(12)13/h5,9-10H,4,6-8,13H2,1-3H3/q+1
InChIKeyCLXAOIGWGSABSL-UHFFFAOYSA-N
XLogP0.48
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 50.48
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 1,1-dimethyl-4-(1-methylpyrrolidin-3-yl)oxy-2H-pyridin-1-ium-5-amine?
The IUPAC name of 1,1-dimethyl-4-(1-methylpyrrolidin-3-yl)oxy-2H-pyridin-1-ium-5-amine (CID 123624512) is 1,1-dimethyl-4-(1-methylpyrrolidin-3-yl)oxy-2H-pyridin-1-ium-5-amine.
What is the SMILES notation for 1,1-dimethyl-4-(1-methylpyrrolidin-3-yl)oxy-2H-pyridin-1-ium-5-amine?
The canonical SMILES for 1,1-dimethyl-4-(1-methylpyrrolidin-3-yl)oxy-2H-pyridin-1-ium-5-amine is CN1CCC(OC2=CC[N+](C)(C)C=C2N)C1.
What is the InChIKey of 1,1-dimethyl-4-(1-methylpyrrolidin-3-yl)oxy-2H-pyridin-1-ium-5-amine?
The InChIKey is CLXAOIGWGSABSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N3O/c1-14-6-4-10(8-14)16-12-5-7-15(2,3)9-11(12)13/h5,9-10H,4,6-8,13H2,1-3H3/q+1.
What are the key properties of 1,1-dimethyl-4-(1-methylpyrrolidin-3-yl)oxy-2H-pyridin-1-ium-5-amine?
1,1-dimethyl-4-(1-methylpyrrolidin-3-yl)oxy-2H-pyridin-1-ium-5-amine has a molecular weight of 224.33 g/mol, XLogP of 0.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-4-(1-methylpyrrolidin-3-yl)oxy-2H-pyridin-1-ium-5-amine is sourced from PubChem (CID 123624512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).