ethane;bis(1-methylpyridin-1-ium);acetate

C16H25N2O2+ — CID 159228977

IUPACethane;bis(1-methylpyridin-1-ium);acetate
SMILESCC.CC(=O)[O-].C[n+]1ccccc1.C[n+]1ccccc1
InChIInChI=1S/2C6H8N.C2H4O2.C2H6/c2*1-7-5-3-2-4-6-7;1-2(3)4;1-2/h2*2-6H,1H3;1H3,(H,3,4);1-2H3/q2*+1;;/p-1
InChIKeyLUESRALOWJIMEP-UHFFFAOYSA-M
MW277.39 g/mol
LogP0.80
Rot. Bonds

About ethane;bis(1-methylpyridin-1-ium);acetate

ethane;bis(1-methylpyridin-1-ium);acetate (PubChem CID 159228977) has the molecular formula C16H25N2O2+ and a molecular weight of 277.39 g/mol. Its IUPAC name is ethane;bis(1-methylpyridin-1-ium);acetate.

Molecular Properties

Compound Nameethane;bis(1-methylpyridin-1-ium);acetate
PubChem CID159228977
Molecular FormulaC16H25N2O2+
Molecular Weight277.39 g/mol
Exact Mass277.19
IUPAC Nameethane;bis(1-methylpyridin-1-ium);acetate
SMILESCC.CC(=O)[O-].C[n+]1ccccc1.C[n+]1ccccc1
InChIInChI=1S/2C6H8N.C2H4O2.C2H6/c2*1-7-5-3-2-4-6-7;1-2(3)4;1-2/h2*2-6H,1H3;1H3,(H,3,4);1-2H3/q2*+1;;/p-1
InChIKeyLUESRALOWJIMEP-UHFFFAOYSA-M
XLogP0.80
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 50.80
H-Bond Donors ≤ 50
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 ethane;bis(1-methylpyridin-1-ium);acetate?
The IUPAC name of ethane;bis(1-methylpyridin-1-ium);acetate (CID 159228977) is ethane;bis(1-methylpyridin-1-ium);acetate.
What is the SMILES notation for ethane;bis(1-methylpyridin-1-ium);acetate?
The canonical SMILES for ethane;bis(1-methylpyridin-1-ium);acetate is CC.CC(=O)[O-].C[n+]1ccccc1.C[n+]1ccccc1.
What is the InChIKey of ethane;bis(1-methylpyridin-1-ium);acetate?
The InChIKey is LUESRALOWJIMEP-UHFFFAOYSA-M. The full InChI is InChI=1S/2C6H8N.C2H4O2.C2H6/c2*1-7-5-3-2-4-6-7;1-2(3)4;1-2/h2*2-6H,1H3;1H3,(H,3,4);1-2H3/q2*+1;;/p-1.
What are the key properties of ethane;bis(1-methylpyridin-1-ium);acetate?
ethane;bis(1-methylpyridin-1-ium);acetate has a molecular weight of 277.39 g/mol, XLogP of 0.80, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;bis(1-methylpyridin-1-ium);acetate is sourced from PubChem (CID 159228977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).