1-(5-methoxy-3-pyridinyl)azepan-1-ium-1-amine

C12H20N3O+ — CID 22602885

IUPAC1-(5-methoxy-3-pyridinyl)azepan-1-ium-1-amine
SMILESCOc1cncc([N+]2(N)CCCCCC2)c1
InChIInChI=1S/C12H20N3O/c1-16-12-8-11(9-14-10-12)15(13)6-4-2-3-5-7-15/h8-10H,2-7,13H2,1H3/q+1
InChIKeyGBIJMRRVSBJXHT-UHFFFAOYSA-N
MW222.31 g/mol
LogP1.85
Rot. Bonds2

About 1-(5-methoxy-3-pyridinyl)azepan-1-ium-1-amine

1-(5-methoxy-3-pyridinyl)azepan-1-ium-1-amine (PubChem CID 22602885) has the molecular formula C12H20N3O+ and a molecular weight of 222.31 g/mol. Its IUPAC name is 1-(5-methoxy-3-pyridinyl)azepan-1-ium-1-amine.

Molecular Properties

Compound Name1-(5-methoxy-3-pyridinyl)azepan-1-ium-1-amine
PubChem CID22602885
Molecular FormulaC12H20N3O+
Molecular Weight222.31 g/mol
Exact Mass222.16
IUPAC Name1-(5-methoxy-3-pyridinyl)azepan-1-ium-1-amine
SMILESCOc1cncc([N+]2(N)CCCCCC2)c1
InChIInChI=1S/C12H20N3O/c1-16-12-8-11(9-14-10-12)15(13)6-4-2-3-5-7-15/h8-10H,2-7,13H2,1H3/q+1
InChIKeyGBIJMRRVSBJXHT-UHFFFAOYSA-N
XLogP1.85
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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-(5-methoxy-3-pyridinyl)azepan-1-ium-1-amine?
The IUPAC name of 1-(5-methoxy-3-pyridinyl)azepan-1-ium-1-amine (CID 22602885) is 1-(5-methoxy-3-pyridinyl)azepan-1-ium-1-amine.
What is the SMILES notation for 1-(5-methoxy-3-pyridinyl)azepan-1-ium-1-amine?
The canonical SMILES for 1-(5-methoxy-3-pyridinyl)azepan-1-ium-1-amine is COc1cncc([N+]2(N)CCCCCC2)c1.
What is the InChIKey of 1-(5-methoxy-3-pyridinyl)azepan-1-ium-1-amine?
The InChIKey is GBIJMRRVSBJXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N3O/c1-16-12-8-11(9-14-10-12)15(13)6-4-2-3-5-7-15/h8-10H,2-7,13H2,1H3/q+1.
What are the key properties of 1-(5-methoxy-3-pyridinyl)azepan-1-ium-1-amine?
1-(5-methoxy-3-pyridinyl)azepan-1-ium-1-amine has a molecular weight of 222.31 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methoxy-3-pyridinyl)azepan-1-ium-1-amine is sourced from PubChem (CID 22602885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).