ethyl 7-(1H-imidazol-3-ium-3-yl)heptanoate

C12H21N2O2+ — CID 154702619

IUPACethyl 7-(1H-imidazol-3-ium-3-yl)heptanoate
SMILESCCOC(=O)CCCCCC[n+]1cc[nH]c1
InChIInChI=1S/C12H20N2O2/c1-2-16-12(15)7-5-3-4-6-9-14-10-8-13-11-14/h8,10-11H,2-7,9H2,1H3/p+1
InChIKeyIGQBGUMGRVQYDB-UHFFFAOYSA-O
MW225.31 g/mol
LogP1.82
Rot. Bonds8

About ethyl 7-(1H-imidazol-3-ium-3-yl)heptanoate

ethyl 7-(1H-imidazol-3-ium-3-yl)heptanoate (PubChem CID 154702619) has the molecular formula C12H21N2O2+ and a molecular weight of 225.31 g/mol. Its IUPAC name is ethyl 7-(1H-imidazol-3-ium-3-yl)heptanoate.

Molecular Properties

Compound Nameethyl 7-(1H-imidazol-3-ium-3-yl)heptanoate
PubChem CID154702619
Molecular FormulaC12H21N2O2+
Molecular Weight225.31 g/mol
Exact Mass225.16
IUPAC Nameethyl 7-(1H-imidazol-3-ium-3-yl)heptanoate
SMILESCCOC(=O)CCCCCC[n+]1cc[nH]c1
InChIInChI=1S/C12H20N2O2/c1-2-16-12(15)7-5-3-4-6-9-14-10-8-13-11-14/h8,10-11H,2-7,9H2,1H3/p+1
InChIKeyIGQBGUMGRVQYDB-UHFFFAOYSA-O
XLogP1.82
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl 7-(1H-imidazol-3-ium-3-yl)heptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(1H-imidazol-3-ium-3-yl)heptanoate?
The IUPAC name of ethyl 7-(1H-imidazol-3-ium-3-yl)heptanoate (CID 154702619) is ethyl 7-(1H-imidazol-3-ium-3-yl)heptanoate.
What is the SMILES notation for ethyl 7-(1H-imidazol-3-ium-3-yl)heptanoate?
The canonical SMILES for ethyl 7-(1H-imidazol-3-ium-3-yl)heptanoate is CCOC(=O)CCCCCC[n+]1cc[nH]c1.
What is the InChIKey of ethyl 7-(1H-imidazol-3-ium-3-yl)heptanoate?
The InChIKey is IGQBGUMGRVQYDB-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H20N2O2/c1-2-16-12(15)7-5-3-4-6-9-14-10-8-13-11-14/h8,10-11H,2-7,9H2,1H3/p+1.
What are the key properties of ethyl 7-(1H-imidazol-3-ium-3-yl)heptanoate?
ethyl 7-(1H-imidazol-3-ium-3-yl)heptanoate has a molecular weight of 225.31 g/mol, XLogP of 1.82, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(1H-imidazol-3-ium-3-yl)heptanoate is sourced from PubChem (CID 154702619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).