1-pyridin-1-ium-1-ylethanamine

C7H11N2+ — CID 22336402

IUPAC1-pyridin-1-ium-1-ylethanamine
SMILESCC(N)[n+]1ccccc1
InChIInChI=1S/C7H11N2/c1-7(8)9-5-3-2-4-6-9/h2-7H,8H2,1H3/q+1
InChIKeyQXHOADYVCOWQQU-UHFFFAOYSA-N
MW123.18 g/mol
LogP0.45
Rot. Bonds1

About 1-pyridin-1-ium-1-ylethanamine

1-pyridin-1-ium-1-ylethanamine (PubChem CID 22336402) has the molecular formula C7H11N2+ and a molecular weight of 123.18 g/mol. Its IUPAC name is 1-pyridin-1-ium-1-ylethanamine.

Molecular Properties

Compound Name1-pyridin-1-ium-1-ylethanamine
PubChem CID22336402
Molecular FormulaC7H11N2+
Molecular Weight123.18 g/mol
Exact Mass123.09
IUPAC Name1-pyridin-1-ium-1-ylethanamine
SMILESCC(N)[n+]1ccccc1
InChIInChI=1S/C7H11N2/c1-7(8)9-5-3-2-4-6-9/h2-7H,8H2,1H3/q+1
InChIKeyQXHOADYVCOWQQU-UHFFFAOYSA-N
XLogP0.45
TPSA29.90 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.18
LogP ≤ 50.45
H-Bond Donors ≤ 51
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-pyridin-1-ium-1-ylethanamine?
The IUPAC name of 1-pyridin-1-ium-1-ylethanamine (CID 22336402) is 1-pyridin-1-ium-1-ylethanamine.
What is the SMILES notation for 1-pyridin-1-ium-1-ylethanamine?
The canonical SMILES for 1-pyridin-1-ium-1-ylethanamine is CC(N)[n+]1ccccc1.
What is the InChIKey of 1-pyridin-1-ium-1-ylethanamine?
The InChIKey is QXHOADYVCOWQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N2/c1-7(8)9-5-3-2-4-6-9/h2-7H,8H2,1H3/q+1.
What are the key properties of 1-pyridin-1-ium-1-ylethanamine?
1-pyridin-1-ium-1-ylethanamine has a molecular weight of 123.18 g/mol, XLogP of 0.45, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-1-ium-1-ylethanamine is sourced from PubChem (CID 22336402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).