tert-butyl 8-[5-(4-bromophenyl)-1H-imidazol-2-yl]-1-oxa-7-azoniaspiro[4.4]non-7-ene-7-carboxylate

C21H25BrN3O3+ — CID 123901870

IUPACtert-butyl 8-[5-(4-bromophenyl)-1H-imidazol-2-yl]-1-oxa-7-azoniaspiro[4.4]non-7-ene-7-carboxylate
SMILESCC(C)(C)OC(=O)[N+]1=C(c2ncc(-c3ccc(Br)cc3)[nH]2)CC2(CCCO2)C1
InChIInChI=1S/C21H24BrN3O3/c1-20(2,3)28-19(26)25-13-21(9-4-10-27-21)11-17(25)18-23-12-16(24-18)14-5-7-15(22)8-6-14/h5-8,12H,4,9-11,13H2,1-3H3/p+1
InChIKeyKEKBDALEANZBBI-UHFFFAOYSA-O
MW447.35 g/mol
LogP4.53
Rot. Bonds2

About tert-butyl 8-[5-(4-bromophenyl)-1H-imidazol-2-yl]-1-oxa-7-azoniaspiro[4.4]non-7-ene-7-carboxylate

tert-butyl 8-[5-(4-bromophenyl)-1H-imidazol-2-yl]-1-oxa-7-azoniaspiro[4.4]non-7-ene-7-carboxylate (PubChem CID 123901870) has the molecular formula C21H25BrN3O3+ and a molecular weight of 447.35 g/mol. Its IUPAC name is tert-butyl 8-[5-(4-bromophenyl)-1H-imidazol-2-yl]-1-oxa-7-azoniaspiro[4.4]non-7-ene-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-[5-(4-bromophenyl)-1H-imidazol-2-yl]-1-oxa-7-azoniaspiro[4.4]non-7-ene-7-carboxylate
PubChem CID123901870
Molecular FormulaC21H25BrN3O3+
Molecular Weight447.35 g/mol
Exact Mass446.11
IUPAC Nametert-butyl 8-[5-(4-bromophenyl)-1H-imidazol-2-yl]-1-oxa-7-azoniaspiro[4.4]non-7-ene-7-carboxylate
SMILESCC(C)(C)OC(=O)[N+]1=C(c2ncc(-c3ccc(Br)cc3)[nH]2)CC2(CCCO2)C1
InChIInChI=1S/C21H24BrN3O3/c1-20(2,3)28-19(26)25-13-21(9-4-10-27-21)11-17(25)18-23-12-16(24-18)14-5-7-15(22)8-6-14/h5-8,12H,4,9-11,13H2,1-3H3/p+1
InChIKeyKEKBDALEANZBBI-UHFFFAOYSA-O
XLogP4.53
TPSA67.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.35
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 8-[5-(4-bromophenyl)-1H-imidazol-2-yl]-1-oxa-7-azoniaspiro[4.4]non-7-ene-7-carboxylate 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 tert-butyl 8-[5-(4-bromophenyl)-1H-imidazol-2-yl]-1-oxa-7-azoniaspiro[4.4]non-7-ene-7-carboxylate?
The IUPAC name of tert-butyl 8-[5-(4-bromophenyl)-1H-imidazol-2-yl]-1-oxa-7-azoniaspiro[4.4]non-7-ene-7-carboxylate (CID 123901870) is tert-butyl 8-[5-(4-bromophenyl)-1H-imidazol-2-yl]-1-oxa-7-azoniaspiro[4.4]non-7-ene-7-carboxylate.
What is the SMILES notation for tert-butyl 8-[5-(4-bromophenyl)-1H-imidazol-2-yl]-1-oxa-7-azoniaspiro[4.4]non-7-ene-7-carboxylate?
The canonical SMILES for tert-butyl 8-[5-(4-bromophenyl)-1H-imidazol-2-yl]-1-oxa-7-azoniaspiro[4.4]non-7-ene-7-carboxylate is CC(C)(C)OC(=O)[N+]1=C(c2ncc(-c3ccc(Br)cc3)[nH]2)CC2(CCCO2)C1.
What is the InChIKey of tert-butyl 8-[5-(4-bromophenyl)-1H-imidazol-2-yl]-1-oxa-7-azoniaspiro[4.4]non-7-ene-7-carboxylate?
The InChIKey is KEKBDALEANZBBI-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24BrN3O3/c1-20(2,3)28-19(26)25-13-21(9-4-10-27-21)11-17(25)18-23-12-16(24-18)14-5-7-15(22)8-6-14/h5-8,12H,4,9-11,13H2,1-3H3/p+1.
What are the key properties of tert-butyl 8-[5-(4-bromophenyl)-1H-imidazol-2-yl]-1-oxa-7-azoniaspiro[4.4]non-7-ene-7-carboxylate?
tert-butyl 8-[5-(4-bromophenyl)-1H-imidazol-2-yl]-1-oxa-7-azoniaspiro[4.4]non-7-ene-7-carboxylate has a molecular weight of 447.35 g/mol, XLogP of 4.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-[5-(4-bromophenyl)-1H-imidazol-2-yl]-1-oxa-7-azoniaspiro[4.4]non-7-ene-7-carboxylate is sourced from PubChem (CID 123901870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).