3-(4-aminopyridin-1-ium-1-yl)propanamide

C8H12N3O+ — CID 58581741

IUPAC3-(4-aminopyridin-1-ium-1-yl)propanamide
SMILESNC(=O)CC[n+]1ccc(N)cc1
InChIInChI=1S/C8H11N3O/c9-7-1-4-11(5-2-7)6-3-8(10)12/h1-2,4-5,9H,3,6H2,(H2,10,12)/p+1
InChIKeyDBAFEKIUINIOSB-UHFFFAOYSA-O
MW166.20 g/mol
LogP-0.57
Rot. Bonds3

About 3-(4-aminopyridin-1-ium-1-yl)propanamide

3-(4-aminopyridin-1-ium-1-yl)propanamide (PubChem CID 58581741) has the molecular formula C8H12N3O+ and a molecular weight of 166.20 g/mol. Its IUPAC name is 3-(4-aminopyridin-1-ium-1-yl)propanamide.

Molecular Properties

Compound Name3-(4-aminopyridin-1-ium-1-yl)propanamide
PubChem CID58581741
Molecular FormulaC8H12N3O+
Molecular Weight166.20 g/mol
Exact Mass166.10
IUPAC Name3-(4-aminopyridin-1-ium-1-yl)propanamide
SMILESNC(=O)CC[n+]1ccc(N)cc1
InChIInChI=1S/C8H11N3O/c9-7-1-4-11(5-2-7)6-3-8(10)12/h1-2,4-5,9H,3,6H2,(H2,10,12)/p+1
InChIKeyDBAFEKIUINIOSB-UHFFFAOYSA-O
XLogP-0.57
TPSA72.99 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.20
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 3-(4-aminopyridin-1-ium-1-yl)propanamide?
The IUPAC name of 3-(4-aminopyridin-1-ium-1-yl)propanamide (CID 58581741) is 3-(4-aminopyridin-1-ium-1-yl)propanamide.
What is the SMILES notation for 3-(4-aminopyridin-1-ium-1-yl)propanamide?
The canonical SMILES for 3-(4-aminopyridin-1-ium-1-yl)propanamide is NC(=O)CC[n+]1ccc(N)cc1.
What is the InChIKey of 3-(4-aminopyridin-1-ium-1-yl)propanamide?
The InChIKey is DBAFEKIUINIOSB-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H11N3O/c9-7-1-4-11(5-2-7)6-3-8(10)12/h1-2,4-5,9H,3,6H2,(H2,10,12)/p+1.
What are the key properties of 3-(4-aminopyridin-1-ium-1-yl)propanamide?
3-(4-aminopyridin-1-ium-1-yl)propanamide has a molecular weight of 166.20 g/mol, XLogP of -0.57, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminopyridin-1-ium-1-yl)propanamide is sourced from PubChem (CID 58581741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).