1-(1-tert-butylpyridin-1-ium-2-yl)azepine

C15H19N2+ — CID 155615491

IUPAC1-(1-tert-butylpyridin-1-ium-2-yl)azepine
SMILESCC(C)(C)[n+]1ccccc1N1C=CC=CC=C1
InChIInChI=1S/C15H19N2/c1-15(2,3)17-13-9-6-10-14(17)16-11-7-4-5-8-12-16/h4-13H,1-3H3/q+1
InChIKeyQPODWPBUSJSBDA-UHFFFAOYSA-N
MW227.33 g/mol
LogP3.13
Rot. Bonds1

About 1-(1-tert-butylpyridin-1-ium-2-yl)azepine

1-(1-tert-butylpyridin-1-ium-2-yl)azepine (PubChem CID 155615491) has the molecular formula C15H19N2+ and a molecular weight of 227.33 g/mol. Its IUPAC name is 1-(1-tert-butylpyridin-1-ium-2-yl)azepine.

Molecular Properties

Compound Name1-(1-tert-butylpyridin-1-ium-2-yl)azepine
PubChem CID155615491
Molecular FormulaC15H19N2+
Molecular Weight227.33 g/mol
Exact Mass227.15
IUPAC Name1-(1-tert-butylpyridin-1-ium-2-yl)azepine
SMILESCC(C)(C)[n+]1ccccc1N1C=CC=CC=C1
InChIInChI=1S/C15H19N2/c1-15(2,3)17-13-9-6-10-14(17)16-11-7-4-5-8-12-16/h4-13H,1-3H3/q+1
InChIKeyQPODWPBUSJSBDA-UHFFFAOYSA-N
XLogP3.13
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butylpyridin-1-ium-2-yl)azepine?
The IUPAC name of 1-(1-tert-butylpyridin-1-ium-2-yl)azepine (CID 155615491) is 1-(1-tert-butylpyridin-1-ium-2-yl)azepine.
What is the SMILES notation for 1-(1-tert-butylpyridin-1-ium-2-yl)azepine?
The canonical SMILES for 1-(1-tert-butylpyridin-1-ium-2-yl)azepine is CC(C)(C)[n+]1ccccc1N1C=CC=CC=C1.
What is the InChIKey of 1-(1-tert-butylpyridin-1-ium-2-yl)azepine?
The InChIKey is QPODWPBUSJSBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N2/c1-15(2,3)17-13-9-6-10-14(17)16-11-7-4-5-8-12-16/h4-13H,1-3H3/q+1.
What are the key properties of 1-(1-tert-butylpyridin-1-ium-2-yl)azepine?
1-(1-tert-butylpyridin-1-ium-2-yl)azepine has a molecular weight of 227.33 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butylpyridin-1-ium-2-yl)azepine is sourced from PubChem (CID 155615491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).