3H-pyridin-1-ium-4-amine

C5H7N2+ — CID 152778277

IUPAC3H-pyridin-1-ium-4-amine
SMILESNC1=CC=[N+]=CC1
InChIInChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1,3-4,6H,2H2/p+1
InChIKeyVOMIZDGXPZOXKH-UHFFFAOYSA-O
MW95.12 g/mol
LogP-0.56
Rot. Bonds

About 3H-pyridin-1-ium-4-amine

3H-pyridin-1-ium-4-amine (PubChem CID 152778277) has the molecular formula C5H7N2+ and a molecular weight of 95.12 g/mol. Its IUPAC name is 3H-pyridin-1-ium-4-amine.

Molecular Properties

Compound Name3H-pyridin-1-ium-4-amine
PubChem CID152778277
Molecular FormulaC5H7N2+
Molecular Weight95.12 g/mol
Exact Mass95.06
IUPAC Name3H-pyridin-1-ium-4-amine
SMILESNC1=CC=[N+]=CC1
InChIInChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1,3-4,6H,2H2/p+1
InChIKeyVOMIZDGXPZOXKH-UHFFFAOYSA-O
XLogP-0.56
TPSA40.12 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50095.12
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

Dihydropyridin-4(1h)-imine
CID 19906283
5-Fluoro-2-methylidenepyridin-3-imine
CID 144500231
4-Fluoro-1-methyliminopent-2-en-3-amine
CID 173565633
2-(3H-pyrrol-5-yl)ethanamine
CID 23562965
2-methylidene-3H-pyridine
CID 45079590
3-(3,4-Dihydropyridin-6-yl)propan-1-amine
CID 53823373
2,3-Dihydropyridin-5-amine
CID 54086038
3H-pyridin-1-ium-5-amine
CID 57035951
5-amino-3H-pyridine-2-thione
CID 57194529
2-Methylidenepyridin-3-imine
CID 85854288
2-Methyl-2,3-dihydropyridin-5-amine
CID 89681835
1-(3,4-Dihydropyridin-6-yl)ethanimine
CID 90783991

Frequently Asked Questions

What is the IUPAC name of 3H-pyridin-1-ium-4-amine?
The IUPAC name of 3H-pyridin-1-ium-4-amine (CID 152778277) is 3H-pyridin-1-ium-4-amine.
What is the SMILES notation for 3H-pyridin-1-ium-4-amine?
The canonical SMILES for 3H-pyridin-1-ium-4-amine is NC1=CC=[N+]=CC1.
What is the InChIKey of 3H-pyridin-1-ium-4-amine?
The InChIKey is VOMIZDGXPZOXKH-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1,3-4,6H,2H2/p+1.
What are the key properties of 3H-pyridin-1-ium-4-amine?
3H-pyridin-1-ium-4-amine has a molecular weight of 95.12 g/mol, XLogP of -0.56, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-pyridin-1-ium-4-amine is sourced from PubChem (CID 152778277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).