ethyl 3-(1-methylazepan-1-ium-1-yl)propanoate

C12H24NO2+ — CID 59019178

IUPACethyl 3-(1-methylazepan-1-ium-1-yl)propanoate
SMILESCCOC(=O)CC[N+]1(C)CCCCCC1
InChIInChI=1S/C12H24NO2/c1-3-15-12(14)8-11-13(2)9-6-4-5-7-10-13/h3-11H2,1-2H3/q+1
InChIKeyWXJRJCAITDEGMM-UHFFFAOYSA-N
MW214.33 g/mol
LogP1.96
Rot. Bonds4

About ethyl 3-(1-methylazepan-1-ium-1-yl)propanoate

ethyl 3-(1-methylazepan-1-ium-1-yl)propanoate (PubChem CID 59019178) has the molecular formula C12H24NO2+ and a molecular weight of 214.33 g/mol. Its IUPAC name is ethyl 3-(1-methylazepan-1-ium-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(1-methylazepan-1-ium-1-yl)propanoate
PubChem CID59019178
Molecular FormulaC12H24NO2+
Molecular Weight214.33 g/mol
Exact Mass214.18
IUPAC Nameethyl 3-(1-methylazepan-1-ium-1-yl)propanoate
SMILESCCOC(=O)CC[N+]1(C)CCCCCC1
InChIInChI=1S/C12H24NO2/c1-3-15-12(14)8-11-13(2)9-6-4-5-7-10-13/h3-11H2,1-2H3/q+1
InChIKeyWXJRJCAITDEGMM-UHFFFAOYSA-N
XLogP1.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1-methylazepan-1-ium-1-yl)propanoate?
The IUPAC name of ethyl 3-(1-methylazepan-1-ium-1-yl)propanoate (CID 59019178) is ethyl 3-(1-methylazepan-1-ium-1-yl)propanoate.
What is the SMILES notation for ethyl 3-(1-methylazepan-1-ium-1-yl)propanoate?
The canonical SMILES for ethyl 3-(1-methylazepan-1-ium-1-yl)propanoate is CCOC(=O)CC[N+]1(C)CCCCCC1.
What is the InChIKey of ethyl 3-(1-methylazepan-1-ium-1-yl)propanoate?
The InChIKey is WXJRJCAITDEGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24NO2/c1-3-15-12(14)8-11-13(2)9-6-4-5-7-10-13/h3-11H2,1-2H3/q+1.
What are the key properties of ethyl 3-(1-methylazepan-1-ium-1-yl)propanoate?
ethyl 3-(1-methylazepan-1-ium-1-yl)propanoate has a molecular weight of 214.33 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-methylazepan-1-ium-1-yl)propanoate is sourced from PubChem (CID 59019178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).