(4-methylphenyl) 2-[3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]acetate

C23H24BrN2O2+ — CID 3595239

IUPAC(4-methylphenyl) 2-[3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]acetate
SMILESCc1ccc(OC(=O)C[n+]2cc(-c3ccc(Br)cc3)n3c2CCCCC3)cc1
InChIInChI=1S/C23H24BrN2O2/c1-17-6-12-20(13-7-17)28-23(27)16-25-15-21(18-8-10-19(24)11-9-18)26-14-4-2-3-5-22(25)26/h6-13,15H,2-5,14,16H2,1H3/q+1
InChIKeySKIRDWGAOMXYFN-UHFFFAOYSA-N
MW440.36 g/mol
LogP4.85
Rot. Bonds4

About (4-methylphenyl) 2-[3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]acetate

(4-methylphenyl) 2-[3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]acetate (PubChem CID 3595239) has the molecular formula C23H24BrN2O2+ and a molecular weight of 440.36 g/mol. Its IUPAC name is (4-methylphenyl) 2-[3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]acetate.

Molecular Properties

Compound Name(4-methylphenyl) 2-[3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]acetate
PubChem CID3595239
Molecular FormulaC23H24BrN2O2+
Molecular Weight440.36 g/mol
Exact Mass439.10
IUPAC Name(4-methylphenyl) 2-[3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]acetate
SMILESCc1ccc(OC(=O)C[n+]2cc(-c3ccc(Br)cc3)n3c2CCCCC3)cc1
InChIInChI=1S/C23H24BrN2O2/c1-17-6-12-20(13-7-17)28-23(27)16-25-15-21(18-8-10-19(24)11-9-18)26-14-4-2-3-5-22(25)26/h6-13,15H,2-5,14,16H2,1H3/q+1
InChIKeySKIRDWGAOMXYFN-UHFFFAOYSA-N
XLogP4.85
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.36
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 2-[3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]acetate?
The IUPAC name of (4-methylphenyl) 2-[3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]acetate (CID 3595239) is (4-methylphenyl) 2-[3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]acetate.
What is the SMILES notation for (4-methylphenyl) 2-[3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]acetate?
The canonical SMILES for (4-methylphenyl) 2-[3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]acetate is Cc1ccc(OC(=O)C[n+]2cc(-c3ccc(Br)cc3)n3c2CCCCC3)cc1.
What is the InChIKey of (4-methylphenyl) 2-[3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]acetate?
The InChIKey is SKIRDWGAOMXYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN2O2/c1-17-6-12-20(13-7-17)28-23(27)16-25-15-21(18-8-10-19(24)11-9-18)26-14-4-2-3-5-22(25)26/h6-13,15H,2-5,14,16H2,1H3/q+1.
What are the key properties of (4-methylphenyl) 2-[3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]acetate?
(4-methylphenyl) 2-[3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]acetate has a molecular weight of 440.36 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 2-[3-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]acetate is sourced from PubChem (CID 3595239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).