acetic acid;pyridin-1-ium-1-amine

C7H11N2O2+ — CID 69492871

IUPACacetic acid;pyridin-1-ium-1-amine
SMILESCC(=O)O.N[n+]1ccccc1
InChIInChI=1S/C5H7N2.C2H4O2/c6-7-4-2-1-3-5-7;1-2(3)4/h1-5H,6H2;1H3,(H,3,4)/q+1;
InChIKeyDKXAYSHKRRBQGP-UHFFFAOYSA-N
MW155.18 g/mol
LogP-0.22
Rot. Bonds

About acetic acid;pyridin-1-ium-1-amine

acetic acid;pyridin-1-ium-1-amine (PubChem CID 69492871) has the molecular formula C7H11N2O2+ and a molecular weight of 155.18 g/mol. Its IUPAC name is acetic acid;pyridin-1-ium-1-amine.

Molecular Properties

Compound Nameacetic acid;pyridin-1-ium-1-amine
PubChem CID69492871
Molecular FormulaC7H11N2O2+
Molecular Weight155.18 g/mol
Exact Mass155.08
IUPAC Nameacetic acid;pyridin-1-ium-1-amine
SMILESCC(=O)O.N[n+]1ccccc1
InChIInChI=1S/C5H7N2.C2H4O2/c6-7-4-2-1-3-5-7;1-2(3)4/h1-5H,6H2;1H3,(H,3,4)/q+1;
InChIKeyDKXAYSHKRRBQGP-UHFFFAOYSA-N
XLogP-0.22
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.18
LogP ≤ 5-0.22
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of acetic acid;pyridin-1-ium-1-amine?
The IUPAC name of acetic acid;pyridin-1-ium-1-amine (CID 69492871) is acetic acid;pyridin-1-ium-1-amine.
What is the SMILES notation for acetic acid;pyridin-1-ium-1-amine?
The canonical SMILES for acetic acid;pyridin-1-ium-1-amine is CC(=O)O.N[n+]1ccccc1.
What is the InChIKey of acetic acid;pyridin-1-ium-1-amine?
The InChIKey is DKXAYSHKRRBQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N2.C2H4O2/c6-7-4-2-1-3-5-7;1-2(3)4/h1-5H,6H2;1H3,(H,3,4)/q+1;.
What are the key properties of acetic acid;pyridin-1-ium-1-amine?
acetic acid;pyridin-1-ium-1-amine has a molecular weight of 155.18 g/mol, XLogP of -0.22, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;pyridin-1-ium-1-amine is sourced from PubChem (CID 69492871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).