ethyl 2-[2-amino-3-(2-bromo-4,6-dimethylphenyl)-4,5-dihydroimidazol-1-ium-1-yl]acetate bromide

C15H21Br2N3O2 — CID 87831052

IUPACethyl 2-[2-amino-3-(2-bromo-4,6-dimethylphenyl)-4,5-dihydroimidazol-1-ium-1-yl]acetate bromide
SMILESCCOC(=O)C[N+]1=C(N)N(c2c(C)cc(C)cc2Br)CC1.[Br-]
InChIInChI=1S/C15H20BrN3O2.BrH/c1-4-21-13(20)9-18-5-6-19(15(18)17)14-11(3)7-10(2)8-12(14)16;/h7-8,17H,4-6,9H2,1-3H3;1H
InChIKeyZGLZEPPMFIOYFZ-UHFFFAOYSA-N
MW435.16 g/mol
LogP-1.22
Rot. Bonds4

About ethyl 2-[2-amino-3-(2-bromo-4,6-dimethylphenyl)-4,5-dihydroimidazol-1-ium-1-yl]acetate bromide

ethyl 2-[2-amino-3-(2-bromo-4,6-dimethylphenyl)-4,5-dihydroimidazol-1-ium-1-yl]acetate bromide (PubChem CID 87831052) has the molecular formula C15H21Br2N3O2 and a molecular weight of 435.16 g/mol. Its IUPAC name is ethyl 2-[2-amino-3-(2-bromo-4,6-dimethylphenyl)-4,5-dihydroimidazol-1-ium-1-yl]acetate bromide.

Molecular Properties

Compound Nameethyl 2-[2-amino-3-(2-bromo-4,6-dimethylphenyl)-4,5-dihydroimidazol-1-ium-1-yl]acetate bromide
PubChem CID87831052
Molecular FormulaC15H21Br2N3O2
Molecular Weight435.16 g/mol
Exact Mass433.00
IUPAC Nameethyl 2-[2-amino-3-(2-bromo-4,6-dimethylphenyl)-4,5-dihydroimidazol-1-ium-1-yl]acetate bromide
SMILESCCOC(=O)C[N+]1=C(N)N(c2c(C)cc(C)cc2Br)CC1.[Br-]
InChIInChI=1S/C15H20BrN3O2.BrH/c1-4-21-13(20)9-18-5-6-19(15(18)17)14-11(3)7-10(2)8-12(14)16;/h7-8,17H,4-6,9H2,1-3H3;1H
InChIKeyZGLZEPPMFIOYFZ-UHFFFAOYSA-N
XLogP-1.22
TPSA58.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.16
LogP ≤ 5-1.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 ethyl 2-[2-amino-3-(2-bromo-4,6-dimethylphenyl)-4,5-dihydroimidazol-1-ium-1-yl]acetate bromide?
The IUPAC name of ethyl 2-[2-amino-3-(2-bromo-4,6-dimethylphenyl)-4,5-dihydroimidazol-1-ium-1-yl]acetate bromide (CID 87831052) is ethyl 2-[2-amino-3-(2-bromo-4,6-dimethylphenyl)-4,5-dihydroimidazol-1-ium-1-yl]acetate bromide.
What is the SMILES notation for ethyl 2-[2-amino-3-(2-bromo-4,6-dimethylphenyl)-4,5-dihydroimidazol-1-ium-1-yl]acetate bromide?
The canonical SMILES for ethyl 2-[2-amino-3-(2-bromo-4,6-dimethylphenyl)-4,5-dihydroimidazol-1-ium-1-yl]acetate bromide is CCOC(=O)C[N+]1=C(N)N(c2c(C)cc(C)cc2Br)CC1.[Br-].
What is the InChIKey of ethyl 2-[2-amino-3-(2-bromo-4,6-dimethylphenyl)-4,5-dihydroimidazol-1-ium-1-yl]acetate bromide?
The InChIKey is ZGLZEPPMFIOYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O2.BrH/c1-4-21-13(20)9-18-5-6-19(15(18)17)14-11(3)7-10(2)8-12(14)16;/h7-8,17H,4-6,9H2,1-3H3;1H.
What are the key properties of ethyl 2-[2-amino-3-(2-bromo-4,6-dimethylphenyl)-4,5-dihydroimidazol-1-ium-1-yl]acetate bromide?
ethyl 2-[2-amino-3-(2-bromo-4,6-dimethylphenyl)-4,5-dihydroimidazol-1-ium-1-yl]acetate bromide has a molecular weight of 435.16 g/mol, XLogP of -1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-amino-3-(2-bromo-4,6-dimethylphenyl)-4,5-dihydroimidazol-1-ium-1-yl]acetate bromide is sourced from PubChem (CID 87831052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).