2-[(2-pyridin-1-ium-1-ylacetyl)amino]ethyl propanoate chloride

C12H17ClN2O3 — CID 14930

IUPAC2-[(2-pyridin-1-ium-1-ylacetyl)amino]ethyl propanoate chloride
SMILESCCC(=O)OCCNC(=O)C[n+]1ccccc1.[Cl-]
InChIInChI=1S/C12H16N2O3.ClH/c1-2-12(16)17-9-6-13-11(15)10-14-7-4-3-5-8-14;/h3-5,7-8H,2,6,9-10H2,1H3;1H
InChIKeyOSCJJMKLQGAGML-UHFFFAOYSA-N
MW272.73 g/mol
LogP-2.95
Rot. Bonds6

About 2-[(2-pyridin-1-ium-1-ylacetyl)amino]ethyl propanoate chloride

2-[(2-pyridin-1-ium-1-ylacetyl)amino]ethyl propanoate chloride (PubChem CID 14930) has the molecular formula C12H17ClN2O3 and a molecular weight of 272.73 g/mol. Its IUPAC name is 2-[(2-pyridin-1-ium-1-ylacetyl)amino]ethyl propanoate chloride.

Molecular Properties

Compound Name2-[(2-pyridin-1-ium-1-ylacetyl)amino]ethyl propanoate chloride
PubChem CID14930
Molecular FormulaC12H17ClN2O3
Molecular Weight272.73 g/mol
Exact Mass272.09
IUPAC Name2-[(2-pyridin-1-ium-1-ylacetyl)amino]ethyl propanoate chloride
SMILESCCC(=O)OCCNC(=O)C[n+]1ccccc1.[Cl-]
InChIInChI=1S/C12H16N2O3.ClH/c1-2-12(16)17-9-6-13-11(15)10-14-7-4-3-5-8-14;/h3-5,7-8H,2,6,9-10H2,1H3;1H
InChIKeyOSCJJMKLQGAGML-UHFFFAOYSA-N
XLogP-2.95
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 5-2.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-pyridin-1-ium-1-ylacetyl)amino]ethyl propanoate chloride?
The IUPAC name of 2-[(2-pyridin-1-ium-1-ylacetyl)amino]ethyl propanoate chloride (CID 14930) is 2-[(2-pyridin-1-ium-1-ylacetyl)amino]ethyl propanoate chloride.
What is the SMILES notation for 2-[(2-pyridin-1-ium-1-ylacetyl)amino]ethyl propanoate chloride?
The canonical SMILES for 2-[(2-pyridin-1-ium-1-ylacetyl)amino]ethyl propanoate chloride is CCC(=O)OCCNC(=O)C[n+]1ccccc1.[Cl-].
What is the InChIKey of 2-[(2-pyridin-1-ium-1-ylacetyl)amino]ethyl propanoate chloride?
The InChIKey is OSCJJMKLQGAGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3.ClH/c1-2-12(16)17-9-6-13-11(15)10-14-7-4-3-5-8-14;/h3-5,7-8H,2,6,9-10H2,1H3;1H.
What are the key properties of 2-[(2-pyridin-1-ium-1-ylacetyl)amino]ethyl propanoate chloride?
2-[(2-pyridin-1-ium-1-ylacetyl)amino]ethyl propanoate chloride has a molecular weight of 272.73 g/mol, XLogP of -2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-pyridin-1-ium-1-ylacetyl)amino]ethyl propanoate chloride is sourced from PubChem (CID 14930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).