4-(azepan-1-yl)-2,6-dimethyl-1-oxidopyridin-1-ium-3-carbonitrile

C14H19N3O — CID 3064976

IUPAC4-(azepan-1-yl)-2,6-dimethyl-1-oxidopyridin-1-ium-3-carbonitrile
SMILESCc1cc(N2CCCCCC2)c(C#N)c(C)[n+]1[O-]
InChIInChI=1S/C14H19N3O/c1-11-9-14(13(10-15)12(2)17(11)18)16-7-5-3-4-6-8-16/h9H,3-8H2,1-2H3
InChIKeyGZMIDKKFNLGZJS-UHFFFAOYSA-N
MW245.33 g/mol
LogP2.19
Rot. Bonds1

About 4-(azepan-1-yl)-2,6-dimethyl-1-oxidopyridin-1-ium-3-carbonitrile

4-(azepan-1-yl)-2,6-dimethyl-1-oxidopyridin-1-ium-3-carbonitrile (PubChem CID 3064976) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 4-(azepan-1-yl)-2,6-dimethyl-1-oxidopyridin-1-ium-3-carbonitrile.

Molecular Properties

Compound Name4-(azepan-1-yl)-2,6-dimethyl-1-oxidopyridin-1-ium-3-carbonitrile
PubChem CID3064976
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name4-(azepan-1-yl)-2,6-dimethyl-1-oxidopyridin-1-ium-3-carbonitrile
SMILESCc1cc(N2CCCCCC2)c(C#N)c(C)[n+]1[O-]
InChIInChI=1S/C14H19N3O/c1-11-9-14(13(10-15)12(2)17(11)18)16-7-5-3-4-6-8-16/h9H,3-8H2,1-2H3
InChIKeyGZMIDKKFNLGZJS-UHFFFAOYSA-N
XLogP2.19
TPSA53.97 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(azepan-1-yl)-2,6-dimethyl-1-oxidopyridin-1-ium-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-2,6-dimethyl-1-oxidopyridin-1-ium-3-carbonitrile?
The IUPAC name of 4-(azepan-1-yl)-2,6-dimethyl-1-oxidopyridin-1-ium-3-carbonitrile (CID 3064976) is 4-(azepan-1-yl)-2,6-dimethyl-1-oxidopyridin-1-ium-3-carbonitrile.
What is the SMILES notation for 4-(azepan-1-yl)-2,6-dimethyl-1-oxidopyridin-1-ium-3-carbonitrile?
The canonical SMILES for 4-(azepan-1-yl)-2,6-dimethyl-1-oxidopyridin-1-ium-3-carbonitrile is Cc1cc(N2CCCCCC2)c(C#N)c(C)[n+]1[O-].
What is the InChIKey of 4-(azepan-1-yl)-2,6-dimethyl-1-oxidopyridin-1-ium-3-carbonitrile?
The InChIKey is GZMIDKKFNLGZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-11-9-14(13(10-15)12(2)17(11)18)16-7-5-3-4-6-8-16/h9H,3-8H2,1-2H3.
What are the key properties of 4-(azepan-1-yl)-2,6-dimethyl-1-oxidopyridin-1-ium-3-carbonitrile?
4-(azepan-1-yl)-2,6-dimethyl-1-oxidopyridin-1-ium-3-carbonitrile has a molecular weight of 245.33 g/mol, XLogP of 2.19, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-2,6-dimethyl-1-oxidopyridin-1-ium-3-carbonitrile is sourced from PubChem (CID 3064976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).